methyl (3R)-3-amino-3-(2,4-difluorophenyl)propanoate

• ChemBase ID: 806323
• Molecular Formular: C10H11F2NO2
• Molecular Mass: 215.1966464
• Monoisotopic Mass: 215.07578504
• SMILES: C(=O)(C[C@H](c1c(cc(cc1)F)F)N)OC
• Canonical SMILES: COC(=O)C[C@H](c1ccc(cc1F)F)N
• InChI: InChI=1S/C10H11F2NO2/c1-15-10(14)5-9(13)7-3-2-6(11)4-8(7)12/h2-4,9H,5,13H2,1H3/t9-/m1/s1
• InChIKey: FCVSGKVSVMNVBK-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R)-3-amino-3-(2,4-difluorophenyl)propanoate
• IUPAC Traditional name: methyl (3R)-3-amino-3-(2,4-difluorophenyl)propanoate
• Synonyms: METHYL (3R)-3-AMINO-3-(2,4-DIFLUOROPHENYL)PROPANOATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3003769
• LogD (pH = 7.4): 0.35016906
• Log P: 1.3050753
• Molar Refractivity: 50.1875 cm^3
• Polarizability: 19.439117 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%