(3R)-1-[(2S)-1-(2-methoxy-5-methyl-phenyl)-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate

Systemtic Name: (3R)-1-[(2S)-1-(2-methoxy-5-methyl-phenyl)-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate Openeye Name: (3R)-1-[(1S)-2-(2-methoxy-5-methyl-phenyl)-1-methyl-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3R)-1-[(2S)-1-(2-methoxy-5-methylphenyl)-1-oxopropan-2-yl]-3-piperidin-1-iumcarboxylate IUPAC Name: (3R)-1-[(2S)-1-(2-methoxy-5-methylphenyl)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3R)-1-[(1S)-2-keto-2-(2-methoxy-5-methyl-phenyl)-1-methyl-ethyl]piperidin-1-ium-3-carboxylate Formula: C17H23NO4 MolecularWeight: 305.36882

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H23NO4/c1-11-6-7-15(22-3)14(9-11)16(19)12(2)18-8-4-5-13(10-18)17(20)21/h6-7,9,12-13H,4-5,8,10H2,1-3H3,(H,20,21)/t12-,13+/m0/s1