methyl (3R)-3-amino-3-(2,6-difluorophenyl)propanoate

• ChemBase ID: 269621
• Molecular Formular: C10H11F2NO2
• Molecular Mass: 215.1966464
• Monoisotopic Mass: 215.07578504
• SMILES: c1([C@@H](CC(=O)OC)N)c(F)cccc1F
• Canonical SMILES: COC(=O)C[C@H](c1c(F)cccc1F)N
• InChI: InChI=1S/C10H11F2NO2/c1-15-9(14)5-8(13)10-6(11)3-2-4-7(10)12/h2-4,8H,5,13H2,1H3/t8-/m1/s1
• InChIKey: HWOGPYPRYHCSRK-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R)-3-amino-3-(2,6-difluorophenyl)propanoate
• IUPAC Traditional name: methyl (3R)-3-amino-3-(2,6-difluorophenyl)propanoate
• Synonyms: methyl (3R)-3-amino-3-(2,6-difluorophenyl)propanoate

Database IDs

• MDL Number: MFCD08056856
• PubChem SID: 164325531
• PubChem CID: 7183127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0274304
• LogD (pH = 7.4): 0.66644543
• Log P: 1.3050753
• Molar Refractivity: 50.1875 cm^3
• Polarizability: 19.438967 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.376

Product Information

• Purity: 95%