tert-butyl 6-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate

• ChemBase ID: 258539
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: N1(C(=O)OC(C)(C)C)C2C(=O)CC(C1)C2
• Canonical SMILES: O=C(N1CC2CC1C(=O)C2)OC(C)(C)C
• InChI: InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-6-7-4-8(12)9(13)5-7/h7-8H,4-6H2,1-3H3
• InChIKey: GMFUILAFZFPFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl 6-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
• Synonyms: tert-butyl 6-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate

Database IDs

• MDL Number: MFCD13806381
• PubChem SID: 164314449
• PubChem CID: 16228787

CALCULATED PROPERTIES

• Acid pKa: 18.621225
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2283226
• LogD (pH = 7.4): 1.2283226
• Log P: 1.2283226
• Molar Refractivity: 54.7048 cm^3
• Polarizability: 21.549036 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%