1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-3-carboxylic acid

• ChemBase ID: 813851
• Molecular Formular: C10H15F2NO4
• Molecular Mass: 251.2272064
• Monoisotopic Mass: 251.09691441
• SMILES: N1(CC(C(C1)(F)F)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1CN(CC1(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15F2NO4/c1-9(2,3)17-8(16)13-4-6(7(14)15)10(11,12)5-13/h6H,4-5H2,1-3H3,(H,14,15)
• InChIKey: GWBQDKLQWBESMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4,4-difluoropyrrolidine-3-carboxylic acid
• Synonyms: 1-(tert-butoxycarbonyl)-4,4-difluoropyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 1196145-11-5

CALCULATED PROPERTIES

• Acid pKa: 4.2675066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03172815
• LogD (pH = 7.4): -1.6996628
• Log P: 1.2867455
• Molar Refractivity: 53.2284 cm^3
• Polarizability: 20.654202 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%