(3S)-3-hydroxy-1-(piperidin-4-yl)pyrrolidin-2-one

• ChemBase ID: 805360
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: N1(C(=O)[C@H](CC1)O)C1CCNCC1
• Canonical SMILES: O=C1[C@@H](O)CCN1C1CCNCC1
• InChI: InChI=1S/C9H16N2O2/c12-8-3-6-11(9(8)13)7-1-4-10-5-2-7/h7-8,10,12H,1-6H2/t8-/m0/s1
• InChIKey: UDUFWKWMUILCMD-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-hydroxy-1-(piperidin-4-yl)pyrrolidin-2-one
• IUPAC Traditional name: (3S)-3-hydroxy-1-(piperidin-4-yl)pyrrolidin-2-one
• Synonyms: (S)-3-HYDROXY-1-PIPERIDIN-4-YL-PYRROLIDIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.129167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.8761997
• LogD (pH = 7.4): -4.1913
• Log P: -1.656035
• Molar Refractivity: 48.7596 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%