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

Systemtic Name: (3R)-1-[(2S)-1-oxidanylidene-1-(4-propan-2-yloxyphenyl)propan-2-yl]piperidin-1-ium-3-carboxylate Openeye Name: (3R)-1-[(1S)-2-(4-isopropoxyphenyl)-1-methyl-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3R)-1-[(2S)-1-oxo-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-piperidin-1-iumcarboxylate IUPAC Name: (3R)-1-[(2S)-1-oxo-1-(4-propan-2-yloxyphenyl)propan-2-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3R)-1-[(1S)-2-(4-isopropoxyphenyl)-2-keto-1-methyl-ethyl]piperidin-1-ium-3-carboxylate Formula: C18H25NO4 MolecularWeight: 319.3954

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC1=CC=C(C=C1)C(=O)C(C)[NH+]2CCCC(C2)C(=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C18H25NO4/c1-12(2)23-16-8-6-14(7-9-16)17(20)13(3)19-10-4-5-15(11-19)18(21)22/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,21,22)/t13-,15+/m0/s1