methyl 3-{[(tert-butoxy)carbonyl]amino}-3-(2,4-difluorophenyl)propanoate

• ChemBase ID: 801337
• Molecular Formular: C15H19F2NO4
• Molecular Mass: 315.3124664
• Monoisotopic Mass: 315.12821453
• SMILES: C(=O)(CC(c1c(cc(cc1)F)F)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COC(=O)CC(c1ccc(cc1F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(20)18-12(8-13(19)21-4)10-6-5-9(16)7-11(10)17/h5-7,12H,8H2,1-4H3,(H,18,20)
• InChIKey: MDFUNJLSNXBRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(tert-butoxy)carbonyl]amino}-3-(2,4-difluorophenyl)propanoate
• IUPAC Traditional name: methyl 3-[(tert-butoxycarbonyl)amino]-3-(2,4-difluorophenyl)propanoate
• Synonyms: METHYL 3-[(TERT-BUTOXYCARBONYL)AMINO]-3-(2,4-DIFLUOROPHENYL)PROPANOATE

CALCULATED PROPERTIES

• Acid pKa: 12.458017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7971725
• LogD (pH = 7.4): 2.7971692
• Log P: 2.7971728
• Molar Refractivity: 75.0605 cm^3
• Polarizability: 29.076256 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%