4-hydroxy-1-(piperidin-4-yl)pyrrolidin-2-one

• ChemBase ID: 805361
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: N1(C(=O)CC(C1)O)C1CCNCC1
• Canonical SMILES: OC1CC(=O)N(C1)C1CCNCC1
• InChI: InChI=1S/C9H16N2O2/c12-8-5-9(13)11(6-8)7-1-3-10-4-2-7/h7-8,10,12H,1-6H2
• InChIKey: HIQIXEFWDLTDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(piperidin-4-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-hydroxy-1-(piperidin-4-yl)pyrrolidin-2-one
• Synonyms: 4-HYDROXY-1-PIPERIDIN-4-YL-PYRROLIDIN-2-ONE

Database IDs

• CAS Number: 941672-66-8

CALCULATED PROPERTIES

• Acid pKa: 14.644042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.851336
• LogD (pH = 7.4): -4.166438
• Log P: -1.6311712
• Molar Refractivity: 48.5185 cm^3
• Polarizability: 19.228226 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%