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

Systemtic Name: ethyl (3S)-1-[2-[(2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[2-(2-methyl-4-nitro-anilino)-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-keto-2-(2-methyl-4-nitro-anilino)ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C17H24N3O5+ MolecularWeight: 350.38956

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C

Isomeric SMILES

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

InChI

InChI=1S/C17H23N3O5/c1-3-25-17(22)13-5-4-8-19(10-13)11-16(21)18-15-7-6-14(20(23)24)9-12(15)2/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,18,21)/p+1/t13-/m0/s1