methyl 2-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]acetate

• ChemBase ID: 799441
• Molecular Formular: C7H11F2NO2
• Molecular Mass: 179.1645464
• Monoisotopic Mass: 179.07578504
• SMILES: O(C(=O)CN1C[C@H]([C@@H](C1)F)F)C
• Canonical SMILES: COC(=O)CN1C[C@H]([C@@H](C1)F)F
• InChI: InChI=1S/C7H11F2NO2/c1-12-7(11)4-10-2-5(8)6(9)3-10/h5-6H,2-4H2,1H3/t5-,6-/m1/s1
• InChIKey: IESUWVGTRTZZEJ-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]acetate
• IUPAC Traditional name: methyl 2-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]acetate
• Synonyms: methyl 2-((3R,4R)-3,4-difluoropyrrolidin-1-yl)acetate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15553644
• LogD (pH = 7.4): 0.16392751
• Log P: 0.16403554
• Molar Refractivity: 37.4136 cm^3
• Polarizability: 14.848999 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%