tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate

• ChemBase ID: 65110
• Molecular Formular: C9H14FNO3
• Molecular Mass: 203.2107632
• Monoisotopic Mass: 203.09577153
• SMILES: C1(=O)C(CN(C1)C(=O)OC(C)(C)C)F
• Canonical SMILES: O=C1CN(CC1F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H14FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6H,4-5H2,1-3H3
• InChIKey: HPHVNLXMQXEDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate; tert-Butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate; 1-Boc-3-fluoro-4-pyrrolidinone; 1-Boc-3-氟-4-氧代吡咯烷

Database IDs

• CAS Number: 845894-03-3
• MDL Number: MFCD08274459
• PubChem SID: 162030849
• PubChem CID: 45158916

CALCULATED PROPERTIES

• Acid pKa: 14.794304
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0121984
• LogD (pH = 7.4): 1.0121984
• Log P: 1.0121984
• Molar Refractivity: 47.1106 cm^3
• Polarizability: 18.416327 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; 否

Product Information

• Purity: 97+%