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

Systemtic Name: 1-[(2S)-1-(4-tert-butylphenyl)-1-oxidanylidene-propan-2-yl]piperidin-1-ium-4-carboxylate Openeye Name: 1-[(1S)-2-(4-tert-butylphenyl)-1-methyl-2-oxo-ethyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]-4-piperidin-1-iumcarboxylate IUPAC Name: 1-[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[(1S)-2-(4-tert-butylphenyl)-2-keto-1-methyl-ethyl]piperidin-1-ium-4-carboxylate Formula: C19H27NO3 MolecularWeight: 317.42258

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H27NO3/c1-13(20-11-9-15(10-12-20)18(22)23)17(21)14-5-7-16(8-6-14)19(2,3)4/h5-8,13,15H,9-12H2,1-4H3,(H,22,23)/t13-/m0/s1