methyl (2R,5R)-6,6-difluoro-5-hydroxy-2-(phenylformamido)hexanoate

• ChemBase ID: 281180
• Molecular Formular: C14H17F2NO4
• Molecular Mass: 301.2858864
• Monoisotopic Mass: 301.11256447
• SMILES: C(=O)(N[C@@H](C(=O)OC)CC[C@H](C(F)F)O)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1ccccc1)CC[C@H](C(F)F)O
• InChI: InChI=1S/C14H17F2NO4/c1-21-14(20)10(7-8-11(18)12(15)16)17-13(19)9-5-3-2-4-6-9/h2-6,10-12,18H,7-8H2,1H3,(H,17,19)/t10-,11-/m1/s1
• InChIKey: HBCBQHHIBOKVNG-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,5R)-6,6-difluoro-5-hydroxy-2-(phenylformamido)hexanoate
• IUPAC Traditional name: methyl (2R,5R)-6,6-difluoro-5-hydroxy-2-(phenylformamido)hexanoate
• Synonyms: methyl (2R,5R)-2-(benzoylamino)-6,6-difluoro-5-hydroxyhexanoate

Database IDs

• MDL Number: MFCD11099900
• PubChem SID: 180666711
• PubChem CID: 25323957

CALCULATED PROPERTIES

• Acid pKa: 12.752461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2967188
• LogD (pH = 7.4): 1.2967172
• Log P: 1.2967191
• Molar Refractivity: 70.665 cm^3
• Polarizability: 27.059988 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.598

Product Information

• Purity: 95%