N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 49625
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: C(=O)(NC(CO)(C)C)C1NCCC1.Cl
• Canonical SMILES: OCC(NC(=O)C1CCCN1)(C)C.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-9(2,6-12)11-8(13)7-4-3-5-10-7;/h7,10,12H,3-6H2,1-2H3,(H,11,13);1H
• InChIKey: UVLHOABOTNAIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-(2-Hydroxy-1,1-dimethylethyl)-2-pyrrolidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562586
• PubChem SID: 162054388
• PubChem CID: 21739797

CALCULATED PROPERTIES

• Acid pKa: 14.061357
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.8794572
• LogD (pH = 7.4): -3.0219972
• Log P: -0.67335826
• Molar Refractivity: 50.1325 cm^3
• Polarizability: 19.94658 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false