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

Systemtic Name: 1-[(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl]piperidin-1-ium-4-carboxylate Openeye Name: 1-[(1S)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-4-piperidin-1-iumcarboxylate IUPAC Name: 1-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[(1S)-2-(3,4-dimethylphenyl)-2-keto-1-methyl-ethyl]piperidin-1-ium-4-carboxylate Formula: C17H23NO3 MolecularWeight: 289.36942

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C)[NH+]2CCC(CC2)C(=O)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[C@H](C)[NH+]2CCC(CC2)C(=O)[O-])C

InChI

InChI=1S/C17H23NO3/c1-11-4-5-15(10-12(11)2)16(19)13(3)18-8-6-14(7-9-18)17(20)21/h4-5,10,13-14H,6-9H2,1-3H3,(H,20,21)/t13-/m0/s1