(5R)-1-benzyl-5-methoxypyrrolidin-2-one

• ChemBase ID: 295097
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: CO[C@@H]1CCC(=O)N1Cc1ccccc1
• Canonical SMILES: CO[C@@H]1CCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C12H15NO2/c1-15-12-8-7-11(14)13(12)9-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3/t12-/m1/s1
• InChIKey: FYVWVPSQGZGVII-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-1-benzyl-5-methoxypyrrolidin-2-one
• IUPAC Traditional name: (5R)-1-benzyl-5-methoxypyrrolidin-2-one
• Synonyms: (S)-1-Benzyl-5-hydroxymethyl-2-pyrrolidinone

Database IDs

• CAS Number: 125629-91-6
• PubChem SID: 180680628
• PubChem CID: 73994995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.418741
• LogD (pH = 7.4): 1.418741
• Log P: 1.418741
• Molar Refractivity: 57.6587 cm^3
• Polarizability: 22.54445 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%