benzyl 2-[(methanesulfonyloxy)methyl]pyrrolidine-1-carboxylate

• ChemBase ID: 267192
• Molecular Formular: C14H19NO5S
• Molecular Mass: 313.36936
• Monoisotopic Mass: 313.09839371
• SMILES: S(=O)(=O)(OCC1N(C(=O)OCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC1COS(=O)(=O)C)OCc1ccccc1
• InChI: InChI=1S/C14H19NO5S/c1-21(17,18)20-11-13-8-5-9-15(13)14(16)19-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
• InChIKey: RIIJHQMEMCVGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-[(methanesulfonyloxy)methyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-[(methanesulfonyloxy)methyl]pyrrolidine-1-carboxylate
• Synonyms: benzyl 2-[(methanesulfonyloxy)methyl]pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD16040151
• PubChem SID: 164323102
• PubChem CID: 18375727

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4724548
• LogD (pH = 7.4): 1.4724548
• Log P: 1.4724548
• Molar Refractivity: 76.7515 cm^3
• Polarizability: 31.166945 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.046

Product Information

• Purity: 95%