1,1-Dimethylethyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

C₁₈H₂₂BrN₃O₂CAS 1256387-74-2392.30 g/mol

Open in Covalent MOL file

Aryl halide Carbamate

Properties

Molecular formula: C₁₈H₂₂BrN₃O₂
Molar mass: 392.30 g/mol
Exact mass: 391.0895 Da
logP: 4.79Crippen estimate
Polar surface area: 58.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1
Stereocentres: R, S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed80% of notifiers
H371 May cause damage to organs20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P301+P317, P308+P316, P330, P405, P501

Identifiers

CAS number

1256387-74-2

SMILES

CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(Br)cc2[nH]1

InChIKey

IODPTNKFQCJTSI-NVBFEUDRSA-N

InChI

InChI=1S/C18H22BrN3O2/c1-18(2,3)24-17(23)22-12-6-4-10(8-12)15(22)16-20-13-7-5-11(19)9-14(13)21-16/h5,7,9-10,12,15H,4,6,8H2,1-3H3,(H,20,21)/t10-,12+,15-/m0/s1

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Names and synonyms

2 names

2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-(6-bromo-1H-benzimidazol-2-yl)-, 1,1-dimethylethyl ester, (1R,3S,4S)-
2-Azabicyclo(2.2.1)heptane-2-carboxylic acid, 3-(6-bromo-1H-benzimidazol-2-yl)-, 1,1-dimethylethyl ester, (1R,3S,4S)-

Work with 1,1-Dimethylethyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(1R,3S,4S)-2-(tert-Butoxycarbonyl)-2-azabicyclo(2.2.1)heptane-3-carboxylic acid291775-59-242 % similar N-Boc-5-bromoisoindoline201940-08-140 % similar tert-Butyl 3-endo-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate143557-91-939 % similar rac-tert-Butyl (1R,3S,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate207405-68-339 % similar N-Boc-exo-3-aminotropane744183-20-839 % similar tert-Butyl 7-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate258515-65-038 % similar 1,1-Dimethylethyl 6-bromo-3,4-dihydro-2(1H)-isoquinolinecarboxylate893566-74-038 % similar 1-Boc-4-(4-bromo-phenylamino)-piperidine443998-65-037 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(S)-tert-Butyl 2-(5-(4-bromophenyl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate1007882-04-3

Elsewhere

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