N-(2-hydroxyethyl)-N-methylpyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 48903
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: C(=O)(N(CCO)C)C1NCCC1.Cl
• Canonical SMILES: OCCN(C(=O)C1CCCN1)C.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c1-10(5-6-11)8(12)7-3-2-4-9-7;/h7,9,11H,2-6H2,1H3;1H
• InChIKey: KXBLNQRGQKSOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-methylpyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-methylpyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-(2-Hydroxyethyl)-N-methyl-2-pyrrolidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562150
• PubChem SID: 162053666
• PubChem CID: 53410692

CALCULATED PROPERTIES

• Acid pKa: 15.574769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3538356
• LogD (pH = 7.4): -3.5054562
• Log P: -1.1468339
• Molar Refractivity: 45.9722 cm^3
• Polarizability: 18.112263 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false