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

• ChemBase ID: 201658
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: N1(C(=O)Oc2ccccc2)C(C(=O)Nc2c(OC)cccc2)CC(C1)O
• Canonical SMILES: COc1ccccc1NC(=O)C1CC(CN1C(=O)Oc1ccccc1)O
• InChI: InChI=1S/C19H20N2O5/c1-25-17-10-6-5-9-15(17)20-18(23)16-11-13(22)12-21(16)19(24)26-14-7-3-2-4-8-14/h2-10,13,16,22H,11-12H2,1H3,(H,20,23)
• InChIKey: VKCOGJYMCBDINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257568
• PubChem CID: 559843

CALCULATED PROPERTIES

• Acid pKa: 11.894197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9189833
• LogD (pH = 7.4): 1.9189702
• Log P: 1.9189835
• Molar Refractivity: 95.0898 cm^3
• Polarizability: 36.49304 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds