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

• ChemBase ID: 38520
• Molecular Formular: C9H14F3NO4
• Molecular Mass: 257.2069696
• Monoisotopic Mass: 257.08749259
• SMILES: C(CC(F)(F)F)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC(F)(F)F
• InChI: InChI=1S/C9H14F3NO4/c1-8(2,3)17-7(16)13-5(6(14)15)4-9(10,11)12/h5H,4H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: UCUKFQMRNHNNQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02682446
• PubChem SID: 161001827
• PubChem CID: 12098057

CALCULATED PROPERTIES

• Acid pKa: 3.7726257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24125524
• LogD (pH = 7.4): -1.819589
• Log P: 1.4882746
• Molar Refractivity: 50.5236 cm^3
• Polarizability: 19.491362 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false