1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 71927
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1(C(C(=O)N)CCC1)C(C)C
• Canonical SMILES: NC(=O)C1CCCN1C(C)C
• InChI: InChI=1S/C8H16N2O/c1-6(2)10-5-3-4-7(10)8(9)11/h6-7H,3-5H2,1-2H3,(H2,9,11)
• InChIKey: HRJKYJQVBJYEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-isopropylpyrrolidine-2-carboxamide
• Synonyms: 1-Isopropylprolinamide

Database IDs

• PubChem SID: 162104067
• PubChem CID: 20813686

CALCULATED PROPERTIES

• Acid pKa: 16.537622
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.811845
• LogD (pH = 7.4): -1.1243528
• Log P: 0.2523469
• Molar Refractivity: 44.3486 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT