2-[3-(benzyloxy)-4-methoxyphenyl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 161815
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: c1c(c(ccc1CC(=O)N1CCCC1)OC)OCc1ccccc1
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)CC(=O)N1CCCC1
• InChI: InChI=1S/C20H23NO3/c1-23-18-10-9-17(14-20(22)21-11-5-6-12-21)13-19(18)24-15-16-7-3-2-4-8-16/h2-4,7-10,13H,5-6,11-12,14-15H2,1H3
• InChIKey: YLYJITVRNWIAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(benzyloxy)-4-methoxyphenyl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[3-(benzyloxy)-4-methoxyphenyl]-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 2-[4-Methoxy-3-(phenylmethoxy)phenyl]-1-(1-pyrrolidinyl)ethanone; 2-[3-(Benzyloxy)phenyl-4-methoxy-]-1-(1-pyrrolidinyl)ethanone

Database IDs

• CAS Number: 1206614-03-0
• PubChem SID: 162255950
• PubChem CID: 71313894

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0663316
• LogD (pH = 7.4): 3.0663316
• Log P: 3.0663316
• Molar Refractivity: 94.0612 cm^3
• Polarizability: 36.48095 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - B286570

Used in the preparation of (S)-Reticuline.