3-oxa-7-azabicyclo[3.3.1]nonane; acetic acid

• ChemBase ID: 284752
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N1CC2CC(C1)COC2.C(=O)(O)C
• Canonical SMILES: N1CC2COCC(C1)C2.CC(=O)O
• InChI: InChI=1S/C7H13NO.C2H4O2/c1-6-2-8-3-7(1)5-9-4-6;1-2(3)4/h6-8H,1-5H2;1H3,(H,3,4)
• InChIKey: NXKOLNVDLHZRQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxa-7-azabicyclo[3.3.1]nonane; acetic acid
• IUPAC Traditional name: 3-oxa-7-azabicyclo[3.3.1]nonane; acetic acid
• Synonyms: 3-oxa-7-azabicyclo[3.3.1]nonane; acetic acid

Database IDs

• MDL Number: MFCD20731140
• PubChem SID: 180670283
• PubChem CID: 56828042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4703288
• LogD (pH = 7.4): -2.9551497
• Log P: -0.2411069
• Molar Refractivity: 35.9283 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

• Hydrophobicity(logP): 0.113

Product Information

• Purity: 95%