3-(pyrrolidin-1-yl)propanamide hydrochloride

• ChemBase ID: 247276
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: C(=O)(CCN1CCCC1)N.Cl
• Canonical SMILES: NC(=O)CCN1CCCC1.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c8-7(10)3-6-9-4-1-2-5-9;/h1-6H2,(H2,8,10);1H
• InChIKey: WKRGTZCOGDUUBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)propanamide hydrochloride
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)propanamide hydrochloride
• Synonyms: 3-(pyrrolidin-1-yl)propanamide hydrochloride

Database IDs

• PubChem SID: 164303186
• PubChem CID: 67492328

CALCULATED PROPERTIES

• Acid pKa: 16.769278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.940132
• LogD (pH = 7.4): -2.912729
• Log P: -0.49597964
• Molar Refractivity: 40.1353 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.022

Product Information

• Purity: 95%