1-(pyrrolidin-1-yl)cyclobutane-1-carboxylic acid

• ChemBase ID: 800395
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C1(CCC1)(C(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)C1(CCC1)N1CCCC1
• InChI: InChI=1S/C9H15NO2/c11-8(12)9(4-3-5-9)10-6-1-2-7-10/h1-7H2,(H,11,12)
• InChIKey: IXCKLZGHNOOORM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-1-yl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(pyrrolidin-1-yl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(pyrrolidin-1-yl)cyclobutanecarboxylic acid

CALCULATED PROPERTIES

• Acid pKa: 1.7628144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.518602
• LogD (pH = 7.4): -1.5186725
• Log P: -1.5185605
• Molar Refractivity: 45.4657 cm^3
• Polarizability: 17.901073 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%