tert-butyl 3,3-difluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 799026
• Molecular Formular: C10H17F2NO3
• Molecular Mass: 237.2436864
• Monoisotopic Mass: 237.11764985
• SMILES: N1(CC(C(C1)CO)(F)F)C(=O)OC(C)(C)C
• Canonical SMILES: OCC1CN(CC1(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-4-7(5-14)10(11,12)6-13/h7,14H,4-6H2,1-3H3
• InChIKey: OEMRLSZFXVVDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,3-difluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3,3-difluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3,3-difluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1260852-42-3

CALCULATED PROPERTIES

• Acid pKa: 15.235146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.89027727
• LogD (pH = 7.4): 0.89027727
• Log P: 0.89027727
• Molar Refractivity: 53.2372 cm^3
• Polarizability: 20.6189 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%