ethyl (3S)-1-[(2S)-1-[(3-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(2S)-1-[(3-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(1S)-2-(3-cyanoanilino)-1-methyl-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(1S)-2-(3-cyanoanilino)-2-keto-1-methyl-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C18H24N3O3+ MolecularWeight: 330.40146

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H23N3O3/c1-3-24-18(23)15-7-5-9-21(12-15)13(2)17(22)20-16-8-4-6-14(10-16)11-19/h4,6,8,10,13,15H,3,5,7,9,12H2,1-2H3,(H,20,22)/p+1/t13-,15-/m0/s1