4-{[(benzyloxy)carbonyl]amino}-3,3-difluorobutanoic acid

• ChemBase ID: 282271
• Molecular Formular: C12H13F2NO4
• Molecular Mass: 273.2327264
• Monoisotopic Mass: 273.08126434
• SMILES: C(=O)(NCC(CC(=O)O)(F)F)OCc1ccccc1
• Canonical SMILES: OC(=O)CC(CNC(=O)OCc1ccccc1)(F)F
• InChI: InChI=1S/C12H13F2NO4/c13-12(14,6-10(16)17)8-15-11(18)19-7-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,18)(H,16,17)
• InChIKey: IKSCVLHNDOQSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(benzyloxy)carbonyl]amino}-3,3-difluorobutanoic acid
• IUPAC Traditional name: 4-{[(benzyloxy)carbonyl]amino}-3,3-difluorobutanoic acid
• Synonyms: 4-{[(benzyloxy)carbonyl]amino}-3,3-difluorobutanoic acid

Database IDs

• MDL Number: MFCD17977163
• PubChem SID: 180667802
• PubChem CID: 50990544

CALCULATED PROPERTIES

• Acid pKa: 3.9469066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3922727
• LogD (pH = 7.4): -1.2359476
• Log P: 1.9527907
• Molar Refractivity: 61.0508 cm^3
• Polarizability: 23.474115 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.729

Product Information

• Purity: 95%