(3R,5S)-1-benzoyl-5-(hydroxymethyl)pyrrolidin-3-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 291229
• Molecular Formular: C19H21NO5S
• Molecular Mass: 375.43874
• Monoisotopic Mass: 375.11404378
• SMILES: O=S(=O)(c1ccc(C)cc1)O[C@H]1CN(C(=O)c2ccccc2)[C@H](CO)C1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1ccccc1)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H21NO5S/c1-14-7-9-18(10-8-14)26(23,24)25-17-11-16(13-21)20(12-17)19(22)15-5-3-2-4-6-15/h2-10,16-17,21H,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: VHWRGWIUEDQGEA-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzoyl-5-(hydroxymethyl)pyrrolidin-3-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (3R,5S)-1-benzoyl-5-(hydroxymethyl)pyrrolidin-3-yl 4-methylbenzenesulfonate
• Synonyms: (3R,5S)-1-Benzoyl-5-(hydroxymethyl)pyrrolidin-3-yl 4-methylbenzenesulfonate

Database IDs

• CAS Number: 31560-22-2
• PubChem SID: 180676760
• PubChem CID: 66570721

CALCULATED PROPERTIES

• Acid pKa: 15.089021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4631147
• LogD (pH = 7.4): 2.4631147
• Log P: 2.463115
• Molar Refractivity: 97.6939 cm^3
• Polarizability: 38.475296 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%