tert-butyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate

• ChemBase ID: 293616
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: CC(C)(C)OC(=O)N1C2CCCC1CC(=O)C2
• Canonical SMILES: O=C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-9-5-4-6-10(14)8-11(15)7-9/h9-10H,4-8H2,1-3H3
• InChIKey: YEKYAQUJESJBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
• Synonyms: N-Boc-9-Azabicyclo[3.3.1]nonan-3-one

Database IDs

• CAS Number: 512822-27-4
• PubChem SID: 180679147
• PubChem CID: 45790088

CALCULATED PROPERTIES

• Acid pKa: 18.870802
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.043178
• LogD (pH = 7.4): 2.043178
• Log P: 2.043178
• Molar Refractivity: 63.6463 cm^3
• Polarizability: 25.213781 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%