ethyl (3S)-1-[(2S)-1-[(2-methoxy-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(2S)-1-[(2-methoxy-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(1S)-2-(2-methoxy-5-nitro-anilino)-1-methyl-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(1S)-2-keto-2-(2-methoxy-5-nitro-anilino)-1-methyl-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C18H26N3O6+ MolecularWeight: 380.41554

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25N3O6/c1-4-27-18(23)13-6-5-9-20(11-13)12(2)17(22)19-15-10-14(21(24)25)7-8-16(15)26-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,19,22)/p+1/t12-,13-/m0/s1