methyl 1-methanesulfonylpyrrolidine-2-carboxylate

• ChemBase ID: 253937
• Molecular Formular: C7H13NO4S
• Molecular Mass: 207.24742
• Monoisotopic Mass: 207.0565289
• SMILES: S(=O)(=O)(N1C(C(=O)OC)CCC1)C
• Canonical SMILES: COC(=O)C1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C7H13NO4S/c1-12-7(9)6-4-3-5-8(6)13(2,10)11/h6H,3-5H2,1-2H3
• InChIKey: IRLDTDIFEQDIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methanesulfonylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 1-methanesulfonylpyrrolidine-2-carboxylate
• Synonyms: methyl 1-(methylsulfonyl)pyrrolidine-2-carboxylate

Database IDs

• MDL Number: MFCD08256096
• PubChem SID: 164309847
• PubChem CID: 16307882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.84626627
• LogD (pH = 7.4): -0.84626627
• Log P: -0.84626627
• Molar Refractivity: 46.0003 cm^3
• Polarizability: 19.122786 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.305

Product Information

• Purity: 95%