benzyl 2-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}pyrrolidine-1-carboxylate

• ChemBase ID: 189541
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)NCCc2cc(c(cc2)O)O)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)OCc1ccccc1)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C21H24N2O5/c24-18-9-8-15(13-19(18)25)10-11-22-20(26)17-7-4-12-23(17)21(27)28-14-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17,24-25H,4,7,10-12,14H2,(H,22,26)
• InChIKey: KQWDHIHKJKYIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164245451
• PubChem CID: 3727343

CALCULATED PROPERTIES

• Acid pKa: 9.2869
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.679232
• LogD (pH = 7.4): 2.6737401
• Log P: 2.6793022
• Molar Refractivity: 103.9147 cm^3
• Polarizability: 40.105556 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds