methyl 2-{[(tert-butoxy)carbonyl]amino}-3,3,3-trifluoropropanoate

• ChemBase ID: 98246
• Molecular Formular: C9H14F3NO4
• Molecular Mass: 257.2069696
• Monoisotopic Mass: 257.08749259
• SMILES: O(C)C(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F
• Canonical SMILES: COC(=O)C(C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H14F3NO4/c1-8(2,3)17-7(15)13-5(6(14)16-4)9(10,11)12/h5H,1-4H3,(H,13,15)
• InChIKey: ABVSNZKOIMDOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(tert-butoxy)carbonyl]amino}-3,3,3-trifluoropropanoate
• IUPAC Traditional name: methyl 2-[(tert-butoxycarbonyl)amino]-3,3,3-trifluoropropanoate
• Synonyms: Methyl 2-amino-3,3,3-trifluoropropanoate,N-BOC protected; 3,3,3-Trifluoroalanine methyl ester, N-BOC protected

Database IDs

• MDL Number: MFCD08064051
• PubChem SID: 162084697
• PubChem CID: 14377419

CALCULATED PROPERTIES

• Acid pKa: 10.041131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6575574
• LogD (pH = 7.4): 1.6566904
• Log P: 1.6575685
• Molar Refractivity: 50.8409 cm^3
• Polarizability: 19.706121 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true