Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Tert-Butyl 2-(dihydroxyboryl)pyrrole-1-carboxylate.

ABSTRACT: In the title compound, C(9)H(14)BNO(4), the carbonyl and boronic acid groups are essentially coplanar with the pyrrole ring and the boronic acid group has an exo-endo conformation. The exo-oriented OH is engaged in an intra-molecular O-H?O inter-action, while the endo-oriented one is involved in inter-molecular hydrogen bonding to form centrosymmetric dimers. A supra-molecular assembly is achieved through inter-actions involving the tert-butyl groups, forming infinite chains along the crystallographic b axis. There are, in addition, face-to-face and center-to-edge stacking inter-actions [distance between the pyrrole ring centroid and an N atom from a neighbouring mol-ecule = 3.369?(8)?Å].

SUBMITTER: Klis T

PROVIDER: S-EPMC2961599 | biostudies-literature | 2008

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

tert-Butyl 2-borono-1H-pyrrole-1-carboxyl-ate.

Project description:In the crystal structure of the title compound, C(9)H(14)BNO(4), the boronic acid group and carbamate groups are nearly co-planar with the pyrrole ring, making dihedral angles of 0.1 (2) and 2.2 (2)°, respectively. Intra-molecular and inter-molecular O-H⋯O hydrogen bonds help to stabilize the structure, the latter interaction leading to inversion dimers..

| S-EPMC2969006 | biostudies-literature

Di-tert-butyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxyl-ate.

Project description:In the title mol-ecule, C(16)H(25)NO(4), the non-H atoms, except for the two tert-butyl groups, are roughly planar (r.m.s. deviation of the non-H atoms = 0.086 Å). In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H⋯O hydrogen bonds, forming R(2) (2)(10) ring motifs.

| S-EPMC3393944 | biostudies-literature

2-tert-Butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxyl-ate.

Project description:In the title mol-ecule, C(13)H(19)NO(4), except for two C atoms of the tert-butyl group, the non-H atoms are almost coplanar (r.m.s. deviation = 0.2542?Å). In the crystal, mol-ecules are linked into centrosymmetric dimers by two inter-molecular N-H?O hydrogen bonds, forming an R(2) (2)(10) ring motif.

| S-EPMC3379292 | biostudies-literature

(R)-N-{2-tert-Butyl-2-[(R)-tert-butyl-sulfonamido]ethylidene}-tert-butane-sulfonamide.

Project description:The title compound, C(14)H(30)N(2)O(2)S(2), is the product of the monoaddition reaction of tert-butyl magnesium chloride with bis-[(R)-N-tert-butanesulfinyl]ethanediimine. There are two almost identical mol-ecules in the asymmetric unit, the mol-ecular conformation of which is stabilized by an intra-molecular N-H?N hydrogen bond.

| S-EPMC2959383 | biostudies-literature

4-tert-Butyl-pyridinium triiodide-4-tert-butyl-pyridine (1/1).

Project description:The title compound, C(9)H(14)N(+)·I(3) (-)·C(9)H(13)N, consists of monoprotonated 4-tert-butyl-pyridinium cations and triiodide anions. The triiodide ion has near-symmetric linear geometry, with bond lengths of 2.9105 (4) Å (I-I) and a bond angle of 177.55 (3)° (I-I-I). For this room-temperature structure, the butyl group on the pyridine ring is disordered and has been treated as a rigid rotator, modeled in three separate positions with 1/3, 1/3, 1/3 occupancies. The cations assemble into dimeric forms by way of N-H⋯N hydrogen bonds.

| S-EPMC3051785 | biostudies-literature

Ethyl 2,5-di-tert-butyl-5-eth-oxy-4-oxo-4,5-di-hydro-1H-pyrrole-3-carboxyl-ate.

Project description:The title compound, C17H29NO4, contains a chiral center and crystallizes as a racemate. The asymmetric unit consists of two non-equivalent mol-ecules, in which the carbeth-oxy groups have markedly different orientations [C(=O)CC(OEt)=O torsion angles = 59.3?(2) and 156.0?(2)°]. In the crystal, mol-ecules form chains along [101] through N-H?O hydrogen bonds.

| S-EPMC3685036 | biostudies-literature

tert-Butyl-aminium phosphite.

Project description:In the title compound, C(4)H(12)N(+)·H(2)PO(3) (-), the components are linked by inter-molecular N-H?O and O-H?O hydrogen bonds, resulting in a two-dimensional framework.

| S-EPMC2968602 | biostudies-literature

1-(4-tert-Butyl-benz-yl)-2-(4-tert-butyl-phen-yl)-1H-benzimidazole.

Project description:In the mol-ecule of the title compound, C(28)H(32)N(2), the benzimidazole ring system is almost planar [maximum deviation = 0.0221 (15) Å] and forms dihedral angles of 85.86 (4) and 32.09 (6)° with the benzene rings. In the crystal structure, mol-ecules are linked into chains running parallel to the a axis by inter-molecular C-H⋯N hydrogen bonds. The methyl groups of a tert-butyl group are rotationally disordered over two positions with refined site-occupancy factors of 0.636 (4) and 0.364 (4).

| S-EPMC2971974 | biostudies-literature

Metabolically Stable tert-Butyl Replacement.

Project description:Susceptibility to metabolism is a common issue with the tert-butyl group on compounds of medicinal interest. We demonstrate an approach of removing all the fully sp(3) C-Hs from a tert-butyl group: replacing some C-Hs with C-Fs and increasing the s-character of the remaining C-Hs. This approach gave a trifluoromethylcyclopropyl group, which increased metabolic stability. Trifluoromethylcyclopropyl-containing analogues had consistently higher metabolic stability in vitro and in vivo compared to their tert-butyl-containing counterparts.

| S-EPMC4027455 | biostudies-literature

N-tert-Butyl-3-mesitylpropanamide.

Project description:In the title compound, C(16)H(25)NO, the N-tert-butyl-propanamide fragment is essentially planar, with the exception of two C atoms of the tert-butyl group (r.m.s. deviation = 0.005?Å), forming a dihedral angle of 84.09?(10)° with the plane of the mesityl fragment (r.m.s. deviation = 0.002?Å). The crystal packing is stabilized by an inter-molecular N-H?O hydrogen bond, which links the mol-ecules into chains with graph-set notation C(4) running parallel to the c axis.

| S-EPMC3120507 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data