(5R)-5-(hydroxymethyl)pyrrolidin-2-one

• ChemBase ID: 815858
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: N1C(=O)CC[C@@H]1CO
• Canonical SMILES: OC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C5H9NO2/c7-3-4-1-2-5(8)6-4/h4,7H,1-3H2,(H,6,8)/t4-/m1/s1
• InChIKey: HOBJEFOCIRXQKH-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-(hydroxymethyl)pyrrolidin-2-one
• IUPAC Traditional name: (5R)-5-(hydroxymethyl)pyrrolidin-2-one
• Synonyms: (R)-(-)-5-(HYDROXYMETHYL)-2-PYRROLIDINONE

Database IDs

• CAS Number: 66673-40-3

CALCULATED PROPERTIES

• Acid pKa: 14.226303
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2099442
• LogD (pH = 7.4): -1.2099442
• Log P: -1.2099442
• Molar Refractivity: 28.2204 cm^3
• Polarizability: 11.098675 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%