3-oxa-6-azabicyclo[3.1.1]heptane

• ChemBase ID: 277805
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: N1C2CC1COC2
• Canonical SMILES: O1CC2CC(C1)N2
• InChI: InChI=1S/C5H9NO/c1-4-2-7-3-5(1)6-4/h4-6H,1-3H2
• InChIKey: BXMGZQQTBBJSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxa-6-azabicyclo[3.1.1]heptane
• IUPAC Traditional name: 3-oxa-6-azabicyclo[3.1.1]heptane
• Synonyms: 3-oxa-6-azabicyclo[3.1.1]heptane

Database IDs

• MDL Number: MFCD18793393
• PubChem SID: 164333715
• PubChem CID: 54594759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3781748
• LogD (pH = 7.4): -1.825494
• Log P: -0.40341
• Molar Refractivity: 26.0047 cm^3
• Polarizability: 10.704033 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.653

Product Information

• Purity: 95%