[(3R,4S)-4-(3,4-dimethoxyphenyl)-1-ethanoyl-4-ethyl-pyrrolidin-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [(3R,4S)-4-(3,4-dimethoxyphenyl)-1-ethanoyl-4-ethyl-pyrrolidin-3-yl] 4-methylbenzenesulfonate Openeye Name: [(3R,4S)-1-acetyl-4-(3,4-dimethoxyphenyl)-4-ethyl-pyrrolidin-3-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(3R,4S)-1-acetyl-4-(3,4-dimethoxyphenyl)-4-ethyl-3-pyrrolidinyl] ester IUPAC Name: [(3R,4S)-1-acetyl-4-(3,4-dimethoxyphenyl)-4-ethylpyrrolidin-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(3R,4S)-1-acetyl-4-(3,4-dimethoxyphenyl)-4-ethyl-pyrrolidin-3-yl] ester Formula: C23H29NO6S MolecularWeight: 447.54446

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CN(CC1OS(=O)(=O)C2=CC=C(C=C2)C)C(=O)C)C3=CC(=C(C=C3)OC)OC

Isomeric SMILES

CC[C@@]1(CN(C[C@@H]1OS(=O)(=O)C2=CC=C(C=C2)C)C(=O)C)C3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C23H29NO6S/c1-6-23(18-9-12-20(28-4)21(13-18)29-5)15-24(17(3)25)14-22(23)30-31(26,27)19-10-7-16(2)8-11-19/h7-13,22H,6,14-15H2,1-5H3/t22-,23+/m0/s1