methyl (3S)-4-[(4-methyl-2-nitro-phenyl)amino]-4-oxidanylidene-3-piperidin-1-ium-1-yl-butanoate

Systemtic Name: methyl (3S)-4-[(4-methyl-2-nitro-phenyl)amino]-4-oxidanylidene-3-piperidin-1-ium-1-yl-butanoate Openeye Name: methyl (3S)-4-(4-methyl-2-nitro-anilino)-4-oxo-3-piperidin-1-ium-1-yl-butanoate CAS Name: (3S)-4-(4-methyl-2-nitroanilino)-4-oxo-3-(1-piperidin-1-iumyl)butanoic acid methyl ester IUPAC Name: methyl (3S)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate Traditional Name: (3S)-4-keto-4-(4-methyl-2-nitro-anilino)-3-piperidin-1-ium-1-yl-butyric acid methyl ester Formula: C17H24N3O5+ MolecularWeight: 350.38956

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)C(CC(=O)OC)[NH+]2CCCCC2)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)[C@H](CC(=O)OC)[NH+]2CCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C17H23N3O5/c1-12-6-7-13(14(10-12)20(23)24)18-17(22)15(11-16(21)25-2)19-8-4-3-5-9-19/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,18,22)/p+1/t15-/m0/s1