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

C16H20BrNO3CAS 1428243-26-8354.24 g/mol

Open in Covalent MOL file
NOBrOO
Alkyl halideCarbamateKetone

Properties

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

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

Weigh it out

Type any one amount. The others follow from the molar mass.

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

Benzyl 6-oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate31865-25-553 % similar Phenylmethyl 3-amino-1-azetidinecarboxylate112257-20-252 % similar Benzyl 3-hydroxyazetidine-1-carboxylate128117-22-652 % similar Benzyl 3-iodoazetidine-1-carboxylate939759-26-952 % similar Ethyl N-cbz-4-oxopyrrolidine-3-carboxylate51814-19-850 % similar Methyl 1-cbz-azetidine-3-carboxylate757239-60-450 % similar 1-Benzyloxycarbonylazetidine-3-carboxylic acid97628-92-749 % similar N-Benzyloxycarbonyl-4-bromomethylpiperidine159275-17-948 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook