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

• ChemBase ID: 284934
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(CC2C(C(C1)COC2)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1C2COCC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H19NO3/c17-15(18)14-12-7-16(8-13(14)10-19-9-12)6-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,17,18)
• InChIKey: MRFVGWXXUZRDTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602475
• PubChem SID: 180670465
• PubChem CID: 73994649

CALCULATED PROPERTIES

• Acid pKa: 4.088634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6473377
• LogD (pH = 7.4): -1.6562011
• Log P: -1.6386545
• Molar Refractivity: 72.0755 cm^3
• Polarizability: 28.174395 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.468

Product Information

• Purity: 95%