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

• ChemBase ID: 281594
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: N1(C2CC(C(=O)O)CC1CC2)C1CC1
• Canonical SMILES: OC(=O)C1CC2CCC(C1)N2C1CC1
• InChI: InChI=1S/C11H17NO2/c13-11(14)7-5-9-3-4-10(6-7)12(9)8-1-2-8/h7-10H,1-6H2,(H,13,14)
• InChIKey: FWZFCDRZCCCMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196406
• PubChem SID: 180667125
• PubChem CID: 45792708

CALCULATED PROPERTIES

• Acid pKa: 4.102401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.490405
• LogD (pH = 7.4): -1.4771502
• Log P: -1.4770142
• Molar Refractivity: 52.4626 cm^3
• Polarizability: 20.85204 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -1.768

Product Information

• Purity: 95%