ethyl 4,4-difluoropyrrolidine-3-carboxylate

• ChemBase ID: 282266
• Molecular Formular: C7H11F2NO2
• Molecular Mass: 179.1645464
• Monoisotopic Mass: 179.07578504
• SMILES: C1(C(F)(F)CNC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CNCC1(F)F
• InChI: InChI=1S/C7H11F2NO2/c1-2-12-6(11)5-3-10-4-7(5,8)9/h5,10H,2-4H2,1H3
• InChIKey: HHLNOTLVLWIQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4-difluoropyrrolidine-3-carboxylate
• IUPAC Traditional name: ethyl 4,4-difluoropyrrolidine-3-carboxylate
• Synonyms: ethyl 4,4-difluoropyrrolidine-3-carboxylate

Database IDs

• MDL Number: MFCD17480538
• PubChem SID: 180667797
• PubChem CID: 50988003

CALCULATED PROPERTIES

• Acid pKa: 18.894999
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7911862
• LogD (pH = 7.4): 0.41294554
• Log P: 0.5062545
• Molar Refractivity: 37.751 cm^3
• Polarizability: 14.8553705 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.691

Product Information

• Purity: 95%