3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid

• ChemBase ID: 284937
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C(=O)(C1C2CNCC1COC2)O
• Canonical SMILES: OC(=O)C1C2CNCC1COC2
• InChI: InChI=1S/C8H13NO3/c10-8(11)7-5-1-9-2-6(7)4-12-3-5/h5-7,9H,1-4H2,(H,10,11)
• InChIKey: QRJMFSHVTULZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
• IUPAC Traditional name: 3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
• Synonyms: 3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid

Database IDs

• MDL Number: MFCD21602478
• PubChem SID: 180670468
• PubChem CID: 71757780

CALCULATED PROPERTIES

• Acid pKa: 4.016586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5014114
• LogD (pH = 7.4): -3.4903824
• Log P: -3.490335
• Molar Refractivity: 42.1682 cm^3
• Polarizability: 16.803316 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.751

Product Information

• Purity: 95%