2-methylpyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 62369
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: C(=O)(C1(NCCC1)C)N.Cl
• Canonical SMILES: NC(=O)C1(C)CCCN1.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c1-6(5(7)9)3-2-4-8-6;/h8H,2-4H2,1H3,(H2,7,9);1H
• InChIKey: LERNCADHQFCKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: 2-methylpyrrolidine-2-carboxamide hydrochloride
• Synonyms: 2-Methyl-pyrrolidine-2-carboxylic acid amide hydrochloride

Database IDs

• MDL Number: MFCD21605942
• PubChem SID: 162028108
• PubChem CID: 71298689

CALCULATED PROPERTIES

• Acid pKa: 16.356768
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.685114
• LogD (pH = 7.4): -2.9127667
• Log P: -0.47131813
• Molar Refractivity: 34.5998 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false