methyl 1-[(2S)-3-(4-tert-butyl-2-methyl-phenoxy)-2-oxidanyl-propyl]piperidin-1-ium-4-carboxylate

Systemtic Name: methyl 1-[(2S)-3-(4-tert-butyl-2-methyl-phenoxy)-2-oxidanyl-propyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[(2S)-3-(4-tert-butyl-2-methyl-phenoxy)-2-hydroxy-propyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[(2S)-3-(4-tert-butyl-2-methyl-phenoxy)-2-hydroxy-propyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C21H34NO4+ MolecularWeight: 364.49896

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(C)(C)C)OCC(C[NH+]2CCC(CC2)C(=O)OC)O

Isomeric SMILES

CC1=C(C=CC(=C1)C(C)(C)C)OC[C@H](C[NH+]2CCC(CC2)C(=O)OC)O

InChI

InChI=1S/C21H33NO4/c1-15-12-17(21(2,3)4)6-7-19(15)26-14-18(23)13-22-10-8-16(9-11-22)20(24)25-5/h6-7,12,16,18,23H,8-11,13-14H2,1-5H3/p+1/t18-/m0/s1