(5R)-8-azabicyclo[3.2.1]octane-1-carboxylic acid

• ChemBase ID: 283372
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C12(N[C@@H](CC1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)C12CCC[C@@H](N2)CC1
• InChI: InChI=1S/C8H13NO2/c10-7(11)8-4-1-2-6(9-8)3-5-8/h6,9H,1-5H2,(H,10,11)/t6-,8?/m1/s1
• InChIKey: NLGVWWXDDJKQPK-XPJFZRNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-8-azabicyclo[3.2.1]octane-1-carboxylic acid
• IUPAC Traditional name: (5R)-8-azabicyclo[3.2.1]octane-1-carboxylic acid
• Synonyms: (5R)-8-azabicyclo[3.2.1]octane-1-carboxylic acid

Database IDs

• MDL Number: MFCD20441775
• PubChem SID: 180668903
• PubChem CID: 54595744

CALCULATED PROPERTIES

• Acid pKa: 1.9647739
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.582633
• LogD (pH = 7.4): -1.5825691
• Log P: -1.5825467
• Molar Refractivity: 39.8412 cm^3
• Polarizability: 16.067627 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.853

Product Information

• Purity: 95%