N-(propan-2-yl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 49366
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: C(=O)(NC(C)C)C1NCCC1.Cl
• Canonical SMILES: CC(NC(=O)C1CCCN1)C.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c1-6(2)10-8(11)7-4-3-5-9-7;/h6-7,9H,3-5H2,1-2H3,(H,10,11);1H
• InChIKey: YSHNUOLUCUUALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-isopropylpyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-Isopropyl-2-pyrrolidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562411
• PubChem SID: 162054129
• PubChem CID: 53410869

CALCULATED PROPERTIES

• Acid pKa: 15.873802
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1131625
• LogD (pH = 7.4): -2.2560852
• Log P: 0.09297502
• Molar Refractivity: 43.9506 cm^3
• Polarizability: 17.470844 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