3-tert-butyl-3-azabicyclo[3.2.1]octan-8-one

• ChemBase ID: 258875
• Molecular Formular: C11H19NO
• Molecular Mass: 181.27466
• Monoisotopic Mass: 181.14666423
• SMILES: N1(CC2C(=O)C(C1)CC2)C(C)(C)C
• Canonical SMILES: CC(N1CC2CCC(C1)C2=O)(C)C
• InChI: InChI=1S/C11H19NO/c1-11(2,3)12-6-8-4-5-9(7-12)10(8)13/h8-9H,4-7H2,1-3H3
• InChIKey: ULYNZYHJGBWFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-3-azabicyclo[3.2.1]octan-8-one
• IUPAC Traditional name: 3-tert-butyl-3-azabicyclo[3.2.1]octan-8-one
• Synonyms: 3-tert-butyl-3-azabicyclo[3.2.1]octan-8-one

Database IDs

• MDL Number: MFCD13806387
• PubChem SID: 164314785
• PubChem CID: 43810815

CALCULATED PROPERTIES

• Acid pKa: 18.485796
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5103145
• LogD (pH = 7.4): -0.15560451
• Log P: 1.8493391
• Molar Refractivity: 53.6159 cm^3
• Polarizability: 21.132408 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.655

Product Information

• Purity: 95%