8-propyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

• ChemBase ID: 281593
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: N1(C2CC(C(=O)O)CC1CC2)CCC
• Canonical SMILES: CCCN1C2CCC1CC(C2)C(=O)O
• InChI: InChI=1S/C11H19NO2/c1-2-5-12-9-3-4-10(12)7-8(6-9)11(13)14/h8-10H,2-7H2,1H3,(H,13,14)
• InChIKey: UDHBIRMGTBSJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-propyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
• IUPAC Traditional name: 8-propyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
• Synonyms: 8-propyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

Database IDs

• MDL Number: MFCD13196405
• PubChem SID: 180667124
• PubChem CID: 45792707

CALCULATED PROPERTIES

• Acid pKa: 4.2792654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0836924
• LogD (pH = 7.4): -1.0632211
• Log P: -1.0635006
• Molar Refractivity: 54.524 cm^3
• Polarizability: 21.574009 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.034

Product Information

• Purity: 95%