2-methylpropyl 2-[(4-ethoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

• ChemBase ID: 202049
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: N1(C(C(=O)Nc2ccc(cc2)OCC)CC(C1)O)C(=O)OCC(C)C
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)C1CC(CN1C(=O)OCC(C)C)O
• InChI: InChI=1S/C18H26N2O5/c1-4-24-15-7-5-13(6-8-15)19-17(22)16-9-14(21)10-20(16)18(23)25-11-12(2)3/h5-8,12,14,16,21H,4,9-11H2,1-3H3,(H,19,22)
• InChIKey: RYOGLUJKNXVFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-[(4-ethoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
• IUPAC Traditional name: 2-methylpropyl 2-[(4-ethoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164257959
• PubChem CID: 3747193

CALCULATED PROPERTIES

• Acid pKa: 13.531937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8621361
• LogD (pH = 7.4): 1.8621359
• Log P: 1.8621361
• Molar Refractivity: 93.805 cm^3
• Polarizability: 36.13802 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds