ethyl (3S)-1-[(2S)-1-oxidanylidene-1-[(4-propan-2-ylphenyl)amino]propan-2-yl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(2S)-1-oxidanylidene-1-[(4-propan-2-ylphenyl)amino]propan-2-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(1S)-2-(4-isopropylanilino)-1-methyl-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(1S)-2-cumidino-2-keto-1-methyl-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C20H31N2O3+ MolecularWeight: 347.47174

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H30N2O3/c1-5-25-20(24)17-7-6-12-22(13-17)15(4)19(23)21-18-10-8-16(9-11-18)14(2)3/h8-11,14-15,17H,5-7,12-13H2,1-4H3,(H,21,23)/p+1/t15-,17-/m0/s1