N-(2-methylpropyl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 49469
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: C(=O)(NCC(C)C)C1NCCC1.Cl
• Canonical SMILES: CC(CNC(=O)C1CCCN1)C.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-7(2)6-11-9(12)8-4-3-5-10-8;/h7-8,10H,3-6H2,1-2H3,(H,11,12);1H
• InChIKey: FTMXEHQWWAIVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-methylpropyl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-Isobutyl-2-pyrrolidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562475
• PubChem SID: 162054232
• PubChem CID: 53410865

CALCULATED PROPERTIES

• Acid pKa: 16.012127
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6422758
• LogD (pH = 7.4): -1.7855308
• Log P: 0.5638952
• Molar Refractivity: 48.5274 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false