ethyl (3S)-1-[(2R)-2-acetamido-3-(3-bromophenyl)sulfanyl-propanoyl]piperidine-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(2R)-2-acetamido-3-(3-bromophenyl)sulfanyl-propanoyl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[(2R)-2-acetamido-3-(3-bromophenyl)sulfanyl-propanoyl]piperidine-3-carboxylate CAS Name: (3S)-1-[(2R)-2-acetamido-3-[(3-bromophenyl)thio]-1-oxopropyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2R)-2-acetamido-3-(3-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylate Traditional Name: (3S)-1-[(2R)-2-acetamido-3-[(3-bromophenyl)thio]propanoyl]nipecotic acid ethyl ester Formula: C19H25BrN2O4S MolecularWeight: 457.3818

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C(=O)C(CSC2=CC(=CC=C2)Br)NC(=O)C

Isomeric SMILES

CCOC(=O)[C@H]1CCCN(C1)C(=O)[C@H](CSC2=CC(=CC=C2)Br)NC(=O)C

InChI

InChI=1S/C19H25BrN2O4S/c1-3-26-19(25)14-6-5-9-22(11-14)18(24)17(21-13(2)23)12-27-16-8-4-7-15(20)10-16/h4,7-8,10,14,17H,3,5-6,9,11-12H2,1-2H3,(H,21,23)/t14-,17-/m0/s1