(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 116167
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: C1(=O)O[C@H]2C[C@H]1NC2
• Canonical SMILES: C1[C@H]2NC[C@H]1OC2=O
• InChI: InChI=1S/C5H7NO2/c7-5-4-1-3(8-5)2-6-4/h3-4,6H,1-2H2/t3?,4-/m0/s1
• InChIKey: WAWSGFGXFSUXIA-BKLSDQPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one hydrochloride

Database IDs

• PubChem SID: 162107047
• PubChem CID: 12769203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2242599
• LogD (pH = 7.4): -0.59862816
• Log P: -0.5803679
• Molar Refractivity: 25.89 cm^3
• Polarizability: 10.8256035 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.352

Product Information

• Purity: 95+%
• Salt Data: HCl