2-methylpropyl 2-[(2H-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate

• ChemBase ID: 201124
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: N1(C(=O)OCC(C)C)C(C(=O)Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CC(COC(=O)N1CCCC1C(=O)Nc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H22N2O5/c1-11(2)9-22-17(21)19-7-3-4-13(19)16(20)18-12-5-6-14-15(8-12)24-10-23-14/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,18,20)
• InChIKey: JYSIRAYYTUQZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-[(2H-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: 2-methylpropyl 2-[(2H-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164257034
• PubChem CID: 3493178

CALCULATED PROPERTIES

• Acid pKa: 13.341198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4339306
• LogD (pH = 7.4): 2.4339302
• Log P: 2.4339306
• Molar Refractivity: 87.0422 cm^3
• Polarizability: 33.643734 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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