tert-butyl 3,3-difluoro-4-oxopyrrolidine-1-carboxylate

• ChemBase ID: 65108
• Molecular Formular: C9H13F2NO3
• Molecular Mass: 221.2012264
• Monoisotopic Mass: 221.08634972
• SMILES: C1(=O)C(CN(C1)C(=O)OC(C)(C)C)(F)F
• Canonical SMILES: O=C(N1CC(=O)C(C1)(F)F)OC(C)(C)C
• InChI: InChI=1S/C9H13F2NO3/c1-8(2,3)15-7(14)12-4-6(13)9(10,11)5-12/h4-5H2,1-3H3
• InChIKey: PVBHORJISFZNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,3-difluoro-4-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3,3-difluoro-4-oxopyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3,3-difluoro-4-oxopyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1215071-16-1
• MDL Number: MFCD16140377
• PubChem SID: 162030847
• PubChem CID: 46839931

CALCULATED PROPERTIES

• Acid pKa: 14.376649
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6042736
• LogD (pH = 7.4): 1.6042736
• Log P: 1.6042736
• Molar Refractivity: 47.5833 cm^3
• Polarizability: 18.29866 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97+%