[(3R,5S)-5-(2-oxidanylpropan-2-yl)-1-(phenylmethyl)pyrrolidin-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [(3R,5S)-5-(2-oxidanylpropan-2-yl)-1-(phenylmethyl)pyrrolidin-3-yl] 4-methylbenzenesulfonate Openeye Name: [(3R,5S)-1-benzyl-5-(1-hydroxy-1-methyl-ethyl)pyrrolidin-3-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(3R,5S)-5-(2-hydroxypropan-2-yl)-1-(phenylmethyl)-3-pyrrolidinyl] ester IUPAC Name: [(3R,5S)-1-benzyl-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(3R,5S)-1-benzyl-5-(1-hydroxy-1-methyl-ethyl)pyrrolidin-3-yl] ester Formula: C21H27NO4S MolecularWeight: 389.50838

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2CC(N(C2)CC3=CC=CC=C3)C(C)(C)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2C[C@H](N(C2)CC3=CC=CC=C3)C(C)(C)O

InChI

InChI=1S/C21H27NO4S/c1-16-9-11-19(12-10-16)27(24,25)26-18-13-20(21(2,3)23)22(15-18)14-17-7-5-4-6-8-17/h4-12,18,20,23H,13-15H2,1-3H3/t18-,20+/m1/s1