1-tert-butyl 3-ethyl 4,4-difluoropyrrolidine-1,3-dicarboxylate

• ChemBase ID: 799025
• Molecular Formular: C12H19F2NO4
• Molecular Mass: 279.2803664
• Monoisotopic Mass: 279.12821453
• SMILES: N1(CC(C(C1)(F)F)C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1CN(CC1(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19F2NO4/c1-5-18-9(16)8-6-15(7-12(8,13)14)10(17)19-11(2,3)4/h8H,5-7H2,1-4H3
• InChIKey: XIHGNQZBQXAVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-ethyl 4,4-difluoropyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-ethyl 4,4-difluoropyrrolidine-1,3-dicarboxylate
• Synonyms: 1-tert-butyl 3-ethyl 4,4-difluoropyrrolidine-1,3-dicarboxylate

CALCULATED PROPERTIES

• Acid pKa: 18.559286
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7894475
• LogD (pH = 7.4): 1.7894475
• Log P: 1.7894475
• Molar Refractivity: 62.7461 cm^3
• Polarizability: 24.472528 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%