6-azabicyclo[3.2.1]octan-3-one

• ChemBase ID: 799661
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: C12CC(CC(=O)C1)NC2
• Canonical SMILES: O=C1CC2NCC(C1)C2
• InChI: InChI=1S/C7H11NO/c9-7-2-5-1-6(3-7)8-4-5/h5-6,8H,1-4H2
• InChIKey: YKHKXSSNUGYASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-azabicyclo[3.2.1]octan-3-one
• IUPAC Traditional name: 6-azabicyclo[3.2.1]octan-3-one
• Synonyms: 6-azabicyclo[3.2.1]octan-3-one

CALCULATED PROPERTIES

• Acid pKa: 18.395107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.208251
• LogD (pH = 7.4): -2.9813623
• Log P: 0.029953074
• Molar Refractivity: 34.334 cm^3
• Polarizability: 13.764601 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%