(2R)-4-[(3-chloranyl-4-methyl-phenyl)amino]-4-oxidanylidene-2-piperazin-1-ium-1-yl-butanoate

Systemtic Name: (2R)-4-[(3-chloranyl-4-methyl-phenyl)amino]-4-oxidanylidene-2-piperazin-1-ium-1-yl-butanoate Openeye Name: (2R)-4-(3-chloro-4-methyl-anilino)-4-oxo-2-piperazin-1-ium-1-yl-butanoate CAS Name: (2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-(1-piperazin-1-iumyl)butanoate IUPAC Name: (2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperazin-1-ium-1-ylbutanoate Traditional Name: (2R)-4-(3-chloro-4-methyl-anilino)-4-keto-2-piperazin-1-ium-1-yl-butyrate Formula: C15H20ClN3O3 MolecularWeight: 325.7906

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)CC(C(=O)[O-])[NH+]2CCNCC2)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)C[C@H](C(=O)[O-])[NH+]2CCNCC2)Cl

InChI

InChI=1S/C15H20ClN3O3/c1-10-2-3-11(8-12(10)16)18-14(20)9-13(15(21)22)19-6-4-17-5-7-19/h2-3,8,13,17H,4-7,9H2,1H3,(H,18,20)(H,21,22)/t13-/m1/s1