3-(propan-2-yl)-3-azabicyclo[3.2.1]octan-8-one

• ChemBase ID: 266723
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: N1(CC2C(=O)C(C1)CC2)C(C)C
• Canonical SMILES: CC(N1CC2CCC(C1)C2=O)C
• InChI: InChI=1S/C10H17NO/c1-7(2)11-5-8-3-4-9(6-11)10(8)12/h7-9H,3-6H2,1-2H3
• InChIKey: PKRSHJSQEQZFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-3-azabicyclo[3.2.1]octan-8-one
• IUPAC Traditional name: 3-isopropyl-3-azabicyclo[3.2.1]octan-8-one
• Synonyms: 3-(propan-2-yl)-3-azabicyclo[3.2.1]octan-8-one

Database IDs

• MDL Number: MFCD13806424
• PubChem SID: 164322633
• PubChem CID: 43810970

CALCULATED PROPERTIES

• Acid pKa: 18.460945
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6857537
• LogD (pH = 7.4): -0.14959227
• Log P: 1.5687624
• Molar Refractivity: 48.9777 cm^3
• Polarizability: 19.28913 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.256

Product Information

• Purity: 95%