(2S)-4-[(3-chlorophenyl)amino]-4-oxidanylidene-2-piperazin-1-ium-1-yl-butanoate

Systemtic Name: (2S)-4-[(3-chlorophenyl)amino]-4-oxidanylidene-2-piperazin-1-ium-1-yl-butanoate Openeye Name: (2S)-4-(3-chloroanilino)-4-oxo-2-piperazin-1-ium-1-yl-butanoate CAS Name: (2S)-4-(3-chloroanilino)-4-oxo-2-(1-piperazin-1-iumyl)butanoate IUPAC Name: (2S)-4-(3-chloroanilino)-4-oxo-2-piperazin-1-ium-1-ylbutanoate Traditional Name: (2S)-4-(3-chloroanilino)-4-keto-2-piperazin-1-ium-1-yl-butyrate Formula: C14H18ClN3O3 MolecularWeight: 311.76402

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN1)C(CC(=O)NC2=CC(=CC=C2)Cl)C(=O)[O-]

Isomeric SMILES

C1C[NH+](CCN1)[C@@H](CC(=O)NC2=CC(=CC=C2)Cl)C(=O)[O-]

InChI

InChI=1S/C14H18ClN3O3/c15-10-2-1-3-11(8-10)17-13(19)9-12(14(20)21)18-6-4-16-5-7-18/h1-3,8,12,16H,4-7,9H2,(H,17,19)(H,20,21)/t12-/m0/s1