(1R,5S,8R)-3-azabicyclo[3.2.1]octane-8-carboxylic acid

• ChemBase ID: 277796
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C(=O)([C@H]1[C@@H]2CC[C@H]1CNC2)O
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C8H13NO2/c10-8(11)7-5-1-2-6(7)4-9-3-5/h5-7,9H,1-4H2,(H,10,11)
• InChIKey: JRALIEYOLZNWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• IUPAC Traditional name: (1R,5S,8R)-3-azabicyclo[3.2.1]octane-8-carboxylic acid
• Synonyms: (1R,5S,8S)-3-azabicyclo[3.2.1]octane-8-carboxylic acid

Database IDs

• MDL Number: MFCD19686537
• PubChem SID: 164333706
• PubChem CID: 52271495

CALCULATED PROPERTIES

• Acid pKa: 4.2564416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3448915
• LogD (pH = 7.4): -2.3254845
• Log P: -2.3257196
• Molar Refractivity: 40.2163 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): -1.686

Product Information

• Purity: 95%