methyl (3S)-3-[(3R)-3-methylpiperidin-1-ium-1-yl]-4-[(2-nitrophenyl)amino]-4-oxidanylidene-butanoate

Systemtic Name: methyl (3S)-3-[(3R)-3-methylpiperidin-1-ium-1-yl]-4-[(2-nitrophenyl)amino]-4-oxidanylidene-butanoate Openeye Name: methyl (3S)-3-[(3R)-3-methylpiperidin-1-ium-1-yl]-4-(2-nitroanilino)-4-oxo-butanoate CAS Name: (3S)-3-[(3R)-3-methyl-1-piperidin-1-iumyl]-4-(2-nitroanilino)-4-oxobutanoic acid methyl ester IUPAC Name: methyl (3S)-3-[(3R)-3-methylpiperidin-1-ium-1-yl]-4-(2-nitroanilino)-4-oxobutanoate Traditional Name: (3S)-4-keto-3-[(3R)-3-methylpiperidin-1-ium-1-yl]-4-(2-nitroanilino)butyric acid methyl ester Formula: C17H24N3O5+ MolecularWeight: 350.38956

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[NH+](C1)C(CC(=O)OC)C(=O)NC2=CC=CC=C2[N+](=O)[O-]

Isomeric SMILES

C[C@@H]1CCC[NH+](C1)[C@@H](CC(=O)OC)C(=O)NC2=CC=CC=C2[N+](=O)[O-]

InChI

InChI=1S/C17H23N3O5/c1-12-6-5-9-19(11-12)15(10-16(21)25-2)17(22)18-13-7-3-4-8-14(13)20(23)24/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3,(H,18,22)/p+1/t12-,15+/m1/s1