1-benzyl 2-methyl (2S,4R)-4-(methanesulfonyloxy)pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 291214
• Molecular Formular: C15H19NO7S
• Molecular Mass: 357.37886
• Monoisotopic Mass: 357.08822295
• SMILES: O=C(N1[C@H](C(=O)OC)C[C@@H](OS(=O)(=O)C)C1)OCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)OCc1ccccc1)OS(=O)(=O)C
• InChI: InChI=1S/C15H19NO7S/c1-21-14(17)13-8-12(23-24(2,19)20)9-16(13)15(18)22-10-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: AKWWVKKYRCEOCX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-methyl (2S,4R)-4-(methanesulfonyloxy)pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-methyl (2S,4R)-4-(methanesulfonyloxy)pyrrolidine-1,2-dicarboxylate
• Synonyms: (2S,4R)-1-Benzyl 2-methyl 4-((methylsulfonyl)oxy)pyrrolidine-1,2-dicarboxylate

Database IDs

• CAS Number: 117811-78-6
• MDL Number: MFCD11114416
• PubChem SID: 180676745
• PubChem CID: 11725861

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7909258
• LogD (pH = 7.4): 0.7909258
• Log P: 0.7909258
• Molar Refractivity: 82.7059 cm^3
• Polarizability: 33.869602 Å^3
• Polar Surface Area: 99.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%