N-methylpyrrolidine-3-carboxamide hydrochloride

• ChemBase ID: 61980
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: C(=O)(C1CNCC1)NC.Cl
• Canonical SMILES: CNC(=O)C1CNCC1.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c1-7-6(9)5-2-3-8-4-5;/h5,8H,2-4H2,1H3,(H,7,9);1H
• InChIKey: SYMPKWNKZJQQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylpyrrolidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-methylpyrrolidine-3-carboxamide hydrochloride
• Synonyms: Pyrrolidine-3-carboxylic acid methylamide hydrochloride

Database IDs

• MDL Number: MFCD21605763
• PubChem SID: 162027719
• PubChem CID: 71298530

CALCULATED PROPERTIES

• Acid pKa: 16.1932
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.2262263
• LogD (pH = 7.4): -3.8569777
• Log P: -0.9916956
• Molar Refractivity: 35.0392 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false