methyl 4-hydroxy-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylate

• ChemBase ID: 42564
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: S(=O)(=O)(N1C(C(=O)OC)CC(C1)O)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C1CC(CN1S(=O)(=O)c1ccc(cc1)C)O
• InChI: InChI=1S/C13H17NO5S/c1-9-3-5-11(6-4-9)20(17,18)14-8-10(15)7-12(14)13(16)19-2/h3-6,10,12,15H,7-8H2,1-2H3
• InChIKey: XUMMBVXGIOJOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylate
• Synonyms: Methyl 4-hydroxy-1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinecarboxylate; Methyl 4-hydroxy-1-tosylpyrrolidine-2-carboxylate

Database IDs

• CAS Number: 16257-57-1
• MDL Number: MFCD00202789
• PubChem SID: 162047327
• PubChem CID: 617553

CALCULATED PROPERTIES

• Acid pKa: 14.761128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6339836
• LogD (pH = 7.4): 0.6339836
• Log P: 0.6339836
• Molar Refractivity: 72.5084 cm^3
• Polarizability: 29.164593 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C; 97-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%