4-methylbenzene-1-sulfonic acid benzyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 171164
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: C1[C@H](CN[C@H]1C(=O)OCc1ccccc1)O.c1(ccc(cc1)S(=O)(=O)O)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.O[C@H]1CN[C@H](C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C12H15NO3.C7H8O3S/c14-10-6-11(13-7-10)12(15)16-8-9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,10-11,13-14H,6-8H2;2-5H,1H3,(H,8,9,10)/t10-,11-;/m1./s1
• InChIKey: YHFQLNADHUYVAF-NDXYWBNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid benzyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: toluenesulfonic acid benzyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate
• Synonyms: (2S,4R)-4-Hydroxy-proline Benzyl Ester, Toluene Sulfonic Acid Salt

Database IDs

• CAS Number: 88501-00-2
• PubChem SID: 164227074
• PubChem CID: 13937519

CALCULATED PROPERTIES

• Acid pKa: 14.824048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6638925
• LogD (pH = 7.4): 0.53385717
• Log P: 0.62552816
• Molar Refractivity: 58.7639 cm^3
• Polarizability: 23.560062 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid