benzyl 4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

• ChemBase ID: 199967
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: N1(C(C(=O)Nc2c(OC)cccc2)CC(C1)O)C(=O)OCc1ccccc1
• Canonical SMILES: COc1ccccc1NC(=O)C1CC(CN1C(=O)OCc1ccccc1)O
• InChI: InChI=1S/C20H22N2O5/c1-26-18-10-6-5-9-16(18)21-19(24)17-11-15(23)12-22(17)20(25)27-13-14-7-3-2-4-8-14/h2-10,15,17,23H,11-13H2,1H3,(H,21,24)
• InChIKey: BNGMPKADJORIID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164255877
• PubChem CID: 3112480

CALCULATED PROPERTIES

• Acid pKa: 11.894208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.985498
• LogD (pH = 7.4): 1.985485
• Log P: 1.9854982
• Molar Refractivity: 99.9248 cm^3
• Polarizability: 38.344738 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds