(3R,4S)-3-(2-Bromoacetyl)-4-ethyl-1-pyrrolidinecarboxylic acid phenylmethyl ester

C₁₆H₂₀BrNO₃CAS 1428243-26-8354.24 g/mol

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Alkyl halide Carbamate Ketone

Properties

Molecular formula: C₁₆H₂₀BrNO₃
Molar mass: 354.24 g/mol
Exact mass: 353.0627 Da
logP: 3.25Crippen estimate
Polar surface area: 46.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 5
Stereocentres: S, Rin SMILES atom order

Identifiers

CAS number

1428243-26-8

SMILES

CC[C@@H]1CN(C[C@@H]1C(=O)CBr)C(=O)OCC2=CC=CC=C2

InChIKey

QEFUCTKHMXMWRF-KGLIPLIRSA-N

InChI

InChI=1S/C16H20BrNO3/c1-2-13-9-18(10-14(13)15(19)8-17)16(20)21-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14+/m1/s1

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Names and synonyms

1 names

Benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate

Work with (3R,4S)-3-(2-Bromoacetyl)-4-ethyl-1-pyrrolidinecarboxylic acid phenylmethyl ester

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

Phenylmethyl 3-amino-1-azetidinecarboxylate112257-20-252 % similar Benzyl 3-hydroxyazetidine-1-carboxylate128117-22-652 % similar 1-Benzyloxycarbonylazetidine-3-carboxylic acid97628-92-749 % similar N-Benzyloxycarbonyl-4-bromomethylpiperidine159275-17-948 % similar Benzyl 3-pyrroline-1-carboxylate31970-04-446 % similar Phenylmethyl (3S)-3-methyl-1-piperazinecarboxylate612493-87-546 % similar (R)-(-)-1-CBZ-3-pyrrolidinol100858-33-145 % similar (S)-1-Cbz-3-aminopyrrolidine122536-72-545 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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