(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octane

• ChemBase ID: 117969
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: O1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: N1C[C@@H]2CC[C@H](C1)O2
• InChI: InChI=1S/C6H11NO/c1-2-6-4-7-3-5(1)8-6/h5-7H,1-4H2
• InChIKey: POOPWPIOIMBTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-oxa-3-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-8-oxa-3-azabicyclo[3.2.1]octane
• Synonyms: (1R,5S)-8-oxa-3-azabicyclo[3.2.1]octane; 8-oxa-3-azabicyclo[3.2.1]octane

Database IDs

• MDL Number: MFCD09836264
• PubChem SID: 162105796
• PubChem CID: 46831336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7778578
• LogD (pH = 7.4): -1.1536355
• Log P: 0.11395268
• Molar Refractivity: 30.6493 cm^3
• Polarizability: 12.542403 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.66
• Hydrophobicity(logP): 0.036

Product Information

• Purity: 95%; 95+%