2-oxa-4-azabicyclo[3.2.0]heptan-3-one

• ChemBase ID: 247915
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: C1(=O)NC2C(O1)CC2
• Canonical SMILES: O=C1OC2C(N1)CC2
• InChI: InChI=1S/C5H7NO2/c7-5-6-3-1-2-4(3)8-5/h3-4H,1-2H2,(H,6,7)
• InChIKey: SWPHEDFPEADJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxa-4-azabicyclo[3.2.0]heptan-3-one
• IUPAC Traditional name: 2-oxa-4-azabicyclo[3.2.0]heptan-3-one
• Synonyms: 2-oxa-4-azabicyclo[3.2.0]heptan-3-one

Database IDs

• MDL Number: MFCD19219146
• PubChem SID: 164303825
• PubChem CID: 12414280

CALCULATED PROPERTIES

• Acid pKa: 12.683095
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16648552
• LogD (pH = 7.4): 0.16648354
• Log P: 0.16648553
• Molar Refractivity: 25.8986 cm^3
• Polarizability: 10.463386 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.448

Product Information

• Purity: 95%