8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid

• ChemBase ID: 281595
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: N1(C2CC(C(=O)O)CC1CC2)CC1CC1
• Canonical SMILES: OC(=O)C1CC2CCC(C1)N2CC1CC1
• InChI: InChI=1S/C12H19NO2/c14-12(15)9-5-10-3-4-11(6-9)13(10)7-8-1-2-8/h8-11H,1-7H2,(H,14,15)
• InChIKey: YFLTZJBSEDXRLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196407
• PubChem SID: 180667126
• PubChem CID: 45792709

CALCULATED PROPERTIES

• Acid pKa: 4.1704803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1780045
• LogD (pH = 7.4): -1.1619382
• Log P: -1.1621614
• Molar Refractivity: 57.1934 cm^3
• Polarizability: 22.688913 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.289

Product Information

• Purity: 95%