2-{[(tert-butoxy)carbonyl]amino}-4,4-difluorobutanoic acid

• ChemBase ID: 245189
• Molecular Formular: C9H15F2NO4
• Molecular Mass: 239.2165064
• Monoisotopic Mass: 239.09691441
• SMILES: C(=O)(NC(CC(F)F)C(=O)O)OC(C)(C)C
• Canonical SMILES: FC(CC(C(=O)O)NC(=O)OC(C)(C)C)F
• InChI: InChI=1S/C9H15F2NO4/c1-9(2,3)16-8(15)12-5(7(13)14)4-6(10)11/h5-6H,4H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: UCCLBCNDXKDPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4,4-difluorobutanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4,4-difluorobutanoic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl]amino}-4,4-difluorobutanoic acid

Database IDs

• MDL Number: MFCD18761982
• PubChem SID: 164301099
• PubChem CID: 21063857

CALCULATED PROPERTIES

• Acid pKa: 3.9797478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2357182
• LogD (pH = 7.4): -1.877355
• Log P: 1.293217
• Molar Refractivity: 49.6339 cm^3
• Polarizability: 19.544958 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.847

Product Information

• Purity: 95%