(3R)-1-[(2S)-1-(4-methylphenyl)-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate

Systemtic Name: (3R)-1-[(2S)-1-(4-methylphenyl)-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate Openeye Name: (3R)-1-[(1S)-1-methyl-2-oxo-2-(p-tolyl)ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3R)-1-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]-3-piperidin-1-iumcarboxylate IUPAC Name: (3R)-1-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3R)-1-[(1S)-2-keto-1-methyl-2-(p-tolyl)ethyl]piperidin-1-ium-3-carboxylate Formula: C16H21NO3 MolecularWeight: 275.34284

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)C(C)[NH+]2CCCC(C2)C(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)[C@H](C)[NH+]2CCC[C@H](C2)C(=O)[O-]

InChI

InChI=1S/C16H21NO3/c1-11-5-7-13(8-6-11)15(18)12(2)17-9-3-4-14(10-17)16(19)20/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,19,20)/t12-,14+/m0/s1