tert-butyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate

• ChemBase ID: 797934
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: C12CN(CC1C(=O)C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2C(C1)CC2=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-5-7-4-9(13)8(7)6-12/h7-8H,4-6H2,1-3H3
• InChIKey: SSFIFLZYPGAHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
• IUPAC Traditional name: tert-butyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
• Synonyms: tert-butyl 6-oxo-3-aza-bicyclo[3.2.0]heptane-3-carboxylate

Database IDs

• CAS Number: 663172-80-3

CALCULATED PROPERTIES

• Acid pKa: 18.288559
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.917035
• LogD (pH = 7.4): 0.917035
• Log P: 0.917035
• Molar Refractivity: 54.9608 cm^3
• Polarizability: 21.549036 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%