9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

• ChemBase ID: 281591
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: N1(C2CC(C(=O)O)CC1CCC2)CC1CC1
• Canonical SMILES: OC(=O)C1CC2CCCC(C1)N2CC1CC1
• InChI: InChI=1S/C13H21NO2/c15-13(16)10-6-11-2-1-3-12(7-10)14(11)8-9-4-5-9/h9-12H,1-8H2,(H,15,16)
• InChIKey: NQMZOUPXUUAMAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
• IUPAC Traditional name: 9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
• Synonyms: 9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

Database IDs

• MDL Number: MFCD13196402
• PubChem SID: 180667122
• PubChem CID: 45792705

CALCULATED PROPERTIES

• Acid pKa: 4.4013686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7396288
• LogD (pH = 7.4): -0.7190968
• Log P: -0.71561325
• Molar Refractivity: 61.7944 cm^3
• Polarizability: 24.52712 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.73

Product Information

• Purity: 95%