(3S)-1-[2-oxidanylidene-2-[(4-thiocyanatophenyl)amino]ethyl]piperidine-3-carboxylic acid

Systemtic Name: (3S)-1-[2-oxidanylidene-2-[(4-thiocyanatophenyl)amino]ethyl]piperidine-3-carboxylic acid Openeye Name: (3S)-1-[2-oxo-2-(4-thiocyanatoanilino)ethyl]piperidine-3-carboxylic acid CAS Name: (3S)-1-[2-oxo-2-(4-thiocyanatoanilino)ethyl]-3-piperidinecarboxylic acid IUPAC Name: (3S)-1-[2-oxo-2-(4-thiocyanatoanilino)ethyl]piperidine-3-carboxylic acid Traditional Name: (3S)-1-[2-keto-2-(4-thiocyanatoanilino)ethyl]nipecotic acid Formula: C15H17N3O3S MolecularWeight: 319.37878

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)CC(=O)NC2=CC=C(C=C2)SC#N)C(=O)O

Isomeric SMILES

C1C[C@@H](CN(C1)CC(=O)NC2=CC=C(C=C2)SC#N)C(=O)O

InChI

InChI=1S/C15H17N3O3S/c16-10-22-13-5-3-12(4-6-13)17-14(19)9-18-7-1-2-11(8-18)15(20)21/h3-6,11H,1-2,7-9H2,(H,17,19)(H,20,21)/t11-/m0/s1