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

Systemtic Name: ethyl (3S)-1-[2-[(3-chloranyl-4-cyano-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[2-(3-chloro-4-cyano-anilino)-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-(3-chloro-4-cyano-anilino)-2-keto-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C17H21ClN3O3+ MolecularWeight: 350.81994

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H20ClN3O3/c1-2-24-17(23)13-4-3-7-21(10-13)11-16(22)20-14-6-5-12(9-19)15(18)8-14/h5-6,8,13H,2-4,7,10-11H2,1H3,(H,20,22)/p+1/t13-/m0/s1