(1R,5S)-3-oxa-9-azabicyclo[3.3.1]nonane

• ChemBase ID: 118519
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1[C@H]2COC[C@@H]1CCC2
• Canonical SMILES: C1C[C@@H]2COC[C@H](C1)N2
• InChI: InChI=1S/C7H13NO/c1-2-6-4-9-5-7(3-1)8-6/h6-8H,1-5H2
• InChIKey: DVVZRIIREIUXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-oxa-9-azabicyclo[3.3.1]nonane
• IUPAC Traditional name: (1R,5S)-3-oxa-9-azabicyclo[3.3.1]nonane
• Synonyms: (1R,5S)-3-oxa-9-azabicyclo[3.3.1]nonane hydrochloride

Database IDs

• PubChem SID: 162106908
• PubChem CID: 49657939

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2763307
• LogD (pH = 7.4): -0.61770314
• Log P: 0.55852133
• Molar Refractivity: 35.2503 cm^3
• Polarizability: 14.382755 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.681

Product Information

• Purity: 95+%
• Salt Data: HCl