methyl (2S,4R)-1-benzoyl-4-[(4-methylbenzenesulfonyl)oxy]pyrrolidine-2-carboxylate

• ChemBase ID: 291228
• Molecular Formular: C20H21NO6S
• Molecular Mass: 403.44884
• Monoisotopic Mass: 403.1089584
• SMILES: O=C([C@H]1N(C(=O)c2ccccc2)C[C@H](OS(=O)(=O)c2ccc(C)cc2)C1)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H21NO6S/c1-14-8-10-17(11-9-14)28(24,25)27-16-12-18(20(23)26-2)21(13-16)19(22)15-6-4-3-5-7-15/h3-11,16,18H,12-13H2,1-2H3/t16-,18+/m1/s1
• InChIKey: VHQQUQWNCVWPDS-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-benzoyl-4-[(4-methylbenzenesulfonyl)oxy]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-benzoyl-4-[(4-methylbenzenesulfonyl)oxy]pyrrolidine-2-carboxylate
• Synonyms: (2S,4R)-Methyl 1-benzoyl-4-(tosyloxy)pyrrolidine-2-carboxylate

Database IDs

• CAS Number: 31560-21-1
• MDL Number: MFCD13195499
• PubChem SID: 180676759
• PubChem CID: 14750326

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9292834
• LogD (pH = 7.4): 2.9292834
• Log P: 2.9292834
• Molar Refractivity: 102.3304 cm^3
• Polarizability: 40.49041 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%