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

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

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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-])C

Isomeric SMILES

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

InChI

InChI=1S/C17H23NO3/c1-11-6-7-15(12(2)9-11)16(19)13(3)18-8-4-5-14(10-18)17(20)21/h6-7,9,13-14H,4-5,8,10H2,1-3H3,(H,20,21)/t13-,14+/m0/s1