benzyl 3-fluoro-4-oxopiperidine-1-carboxylate

• ChemBase ID: 291236
• Molecular Formular: C13H14FNO3
• Molecular Mass: 251.2535632
• Monoisotopic Mass: 251.09577153
• SMILES: O=C(N1CC(F)C(=O)CC1)OCc1ccccc1
• Canonical SMILES: O=C1CCN(CC1F)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H14FNO3/c14-11-8-15(7-6-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2
• InChIKey: JECCYYOJLNSUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-fluoro-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-fluoro-4-oxopiperidine-1-carboxylate
• Synonyms: Benzyl 3-fluoro-4-oxopiperidine-1-carboxylate

Database IDs

• CAS Number: 845256-59-9
• MDL Number: MFCD11976639
• PubChem SID: 180676767
• PubChem CID: 42609253

CALCULATED PROPERTIES

• Acid pKa: 15.489646
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9197247
• LogD (pH = 7.4): 1.9197247
• Log P: 1.9197247
• Molar Refractivity: 62.617 cm^3
• Polarizability: 24.226803 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%