N-(pyrrolidin-3-yl)cyclobutanecarboxamide

• ChemBase ID: 271560
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: C(=O)(NC1CCNC1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)NC1CCNC1
• InChI: InChI=1S/C9H16N2O/c12-9(7-2-1-3-7)11-8-4-5-10-6-8/h7-8,10H,1-6H2,(H,11,12)
• InChIKey: XLRKVKJJUWSHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyrrolidin-3-yl)cyclobutanecarboxamide
• IUPAC Traditional name: N-(pyrrolidin-3-yl)cyclobutanecarboxamide
• Synonyms: N-(pyrrolidin-3-yl)cyclobutanecarboxamide

Database IDs

• MDL Number: MFCD12085828
• PubChem SID: 164327470
• PubChem CID: 43603619

CALCULATED PROPERTIES

• Acid pKa: 15.898251
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2313037
• LogD (pH = 7.4): -2.8102512
• Log P: 0.001551076
• Molar Refractivity: 46.6538 cm^3
• Polarizability: 18.585028 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.082

Product Information

• Purity: 95%