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

• ChemBase ID: 282270
• Molecular Formular: C9H15F2NO4
• Molecular Mass: 239.2165064
• Monoisotopic Mass: 239.09691441
• SMILES: C(=O)(NCC(CC(=O)O)(F)F)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC(CC(=O)O)(F)F
• InChI: InChI=1S/C9H15F2NO4/c1-8(2,3)16-7(15)12-5-9(10,11)4-6(13)14/h4-5H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: SHPUQCXPJRHLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977162
• PubChem SID: 180667801
• PubChem CID: 50986491

CALCULATED PROPERTIES

• Acid pKa: 4.363194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11663488
• LogD (pH = 7.4): -1.633833
• Log P: 1.2822772
• Molar Refractivity: 50.2438 cm^3
• Polarizability: 19.545889 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.238

Product Information

• Purity: 95%