(1R,2S,4S)-2-(3-methyl-1,2-oxazol-5-yl)-7-azabicyclo[2.2.1]heptane

• ChemBase ID: 127265
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: Cc1noc(c1)[C@H]1C[C@@H]2CC[C@H]1N2
• Canonical SMILES: Cc1cc(on1)[C@H]1C[C@H]2N[C@@H]1CC2
• InChI: InChI=1S/C10H14N2O/c1-6-4-10(13-12-6)8-5-7-2-3-9(8)11-7/h4,7-9,11H,2-3,5H2,1H3/t7-,8-,9+/m0/s1
• InChIKey: GEEFPQBPVBFCSD-XHNCKOQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4S)-2-(3-methyl-1,2-oxazol-5-yl)-7-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: epiboxidine
• Synonyms: Epiboxidine

Database IDs

• CAS Number: 188895-96-7
• PubChem SID: 162221586
• PubChem CID: 5747670
• Chemspider ID: 4677635
• Wikipedia Title: Epiboxidine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6848505
• LogD (pH = 7.4): -2.0531614
• Log P: 0.53859335
• Molar Refractivity: 49.6486 cm^3
• Polarizability: 19.115303 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true