N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide hydrochloride

• ChemBase ID: 49627
• Molecular Formular: C10H21ClN2O2
• Molecular Mass: 236.73894
• Monoisotopic Mass: 236.1291556
• SMILES: C(=O)(NC(CO)(C)C)C1CNCCC1.Cl
• Canonical SMILES: OCC(NC(=O)C1CCCNC1)(C)C.Cl
• InChI: InChI=1S/C10H20N2O2.ClH/c1-10(2,7-13)12-9(14)8-4-3-5-11-6-8;/h8,11,13H,3-7H2,1-2H3,(H,12,14);1H
• InChIKey: HFZWAMBSTRIDKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide hydrochloride
• Synonyms: N-(2-Hydroxy-1,1-dimethylethyl)-3-piperidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562588
• PubChem SID: 162054390
• PubChem CID: 53410687

CALCULATED PROPERTIES

• Acid pKa: 14.485309
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.7261143
• LogD (pH = 7.4): -2.7079494
• Log P: -0.5400772
• Molar Refractivity: 54.9895 cm^3
• Polarizability: 21.78275 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