tert-butyl 3,3-difluoropyrrolidine-1-carboxylate

• ChemBase ID: 296459
• Molecular Formular: C9H15F2NO2
• Molecular Mass: 207.2177064
• Monoisotopic Mass: 207.10708517
• SMILES: CC(C)(C)OC(=O)N1CCC(C1)(F)F
• Canonical SMILES: O=C(N1CCC(C1)(F)F)OC(C)(C)C
• InChI: InChI=1S/C9H15F2NO2/c1-8(2,3)14-7(13)12-5-4-9(10,11)6-12/h4-6H2,1-3H3
• InChIKey: ULFWNKDACVUZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3,3-difluoropyrroline-1-carboxylate; 1-Boc-3,3-difluoropyrrolidine; 1-Boc-3,3-二氟吡咯烷

Database IDs

• CAS Number: 195447-25-7
• MDL Number: MFCD06797010
• PubChem SID: 180681990
• PubChem CID: 18542424

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8897355
• LogD (pH = 7.4): 1.8897355
• Log P: 1.8897355
• Molar Refractivity: 46.8393 cm^3
• Polarizability: 18.104614 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4200

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%