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

Systemtic Name: 1-[(2S)-1-oxidanylidene-1-(4-propan-2-yloxyphenyl)propan-2-yl]piperidin-1-ium-4-carboxylate Openeye Name: 1-[(1S)-2-(4-isopropoxyphenyl)-1-methyl-2-oxo-ethyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[(2S)-1-oxo-1-(4-propan-2-yloxyphenyl)propan-2-yl]-4-piperidin-1-iumcarboxylate IUPAC Name: 1-[(2S)-1-oxo-1-(4-propan-2-yloxyphenyl)propan-2-yl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[(1S)-2-(4-isopropoxyphenyl)-2-keto-1-methyl-ethyl]piperidin-1-ium-4-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+]2CCC(CC2)C(=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C18H25NO4/c1-12(2)23-16-6-4-14(5-7-16)17(20)13(3)19-10-8-15(9-11-19)18(21)22/h4-7,12-13,15H,8-11H2,1-3H3,(H,21,22)/t13-/m0/s1