N-tert-butylpyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 49417
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: C(=O)(NC(C)(C)C)C1NCCC1.Cl
• Canonical SMILES: O=C(C1CCCN1)NC(C)(C)C.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-9(2,3)11-8(12)7-5-4-6-10-7;/h7,10H,4-6H2,1-3H3,(H,11,12);1H
• InChIKey: PMXIGUHBBZZHCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butylpyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-tert-butylpyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-(tert-Butyl)-2-pyrrolidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562443
• PubChem SID: 162054180
• PubChem CID: 22667009

CALCULATED PROPERTIES

• Acid pKa: 15.822456
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8325562
• LogD (pH = 7.4): -1.9751844
• Log P: 0.3735517
• Molar Refractivity: 48.5888 cm^3
• Polarizability: 19.311396 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