tert-butyl 7-oxo-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate

• ChemBase ID: 246174
• Molecular Formular: C10H16N2O3
• Molecular Mass: 212.24564
• Monoisotopic Mass: 212.11609238
• SMILES: N1(C(=O)OC(C)(C)C)CC2C(=O)NC2C1
• Canonical SMILES: O=C(N1CC2C(C1)NC2=O)OC(C)(C)C
• InChI: InChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-4-6-7(5-12)11-8(6)13/h6-7H,4-5H2,1-3H3,(H,11,13)
• InChIKey: KLSNBJMHZRJZSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-oxo-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
• IUPAC Traditional name: tert-butyl 7-oxo-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
• Synonyms: tert-butyl 7-oxo-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate

Database IDs

• MDL Number: MFCD17016502
• PubChem SID: 164302084
• PubChem CID: 71757897

CALCULATED PROPERTIES

• Acid pKa: 14.134784
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1089216
• LogD (pH = 7.4): -0.10892167
• Log P: -0.1089216
• Molar Refractivity: 52.9805 cm^3
• Polarizability: 20.879553 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.208

Product Information

• Purity: 95%