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

• ChemBase ID: 201286
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)OCC(C)C)C(C(=O)Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC(=O)C1CCCN1C(=O)OCC(C)C
• InChI: InChI=1S/C17H24N2O4/c1-12(2)11-23-17(21)19-10-4-5-15(19)16(20)18-13-6-8-14(22-3)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,18,20)
• InChIKey: MBEIKBZQGWHCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257196
• PubChem CID: 3674353

CALCULATED PROPERTIES

• Acid pKa: 13.772424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6530259
• LogD (pH = 7.4): 2.6530256
• Log P: 2.6530259
• Molar Refractivity: 87.7385 cm^3
• Polarizability: 33.653526 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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