N-ethylpyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 49248
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: C(=O)(C1NCCC1)NCC.Cl
• Canonical SMILES: CCNC(=O)C1CCCN1.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c1-2-8-7(10)6-4-3-5-9-6;/h6,9H,2-5H2,1H3,(H,8,10);1H
• InChIKey: PTSTYNLPDWVGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethylpyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-ethylpyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-Ethyl-2-pyrrolidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562350
• PubChem SID: 162054011
• PubChem CID: 20319934

CALCULATED PROPERTIES

• Acid pKa: 15.92531
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.529772
• LogD (pH = 7.4): -2.6730385
• Log P: -0.3236
• Molar Refractivity: 39.5318 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false