tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate

• ChemBase ID: 289091
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: O=C1C2CN(C(=O)OC(C)(C)C)CC1CC2
• Canonical SMILES: O=C(N1CC2CCC(C1)C2=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-6-8-4-5-9(7-13)10(8)14/h8-9H,4-7H2,1-3H3
• InChIKey: ZORCNALJSKPJDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
• IUPAC Traditional name: tert-butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
• Synonyms: 3-Boc-8-oxo-3-azabicyclo[3.2.1]octane

Database IDs

• CAS Number: 637301-19-0
• MDL Number: MFCD21642031
• PubChem SID: 180674622
• PubChem CID: 57351933

CALCULATED PROPERTIES

• Acid pKa: 19.285313
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6955246
• LogD (pH = 7.4): 1.6955246
• Log P: 1.6955246
• Molar Refractivity: 59.5107 cm^3
• Polarizability: 23.380445 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%