2,5-diethyl octahydropyrrolo[2,3-c]pyrrole-2,5-dicarboxylate

• ChemBase ID: 280254
• Molecular Formular: C12H20N2O4
• Molecular Mass: 256.2982
• Monoisotopic Mass: 256.14230713
• SMILES: N1(C(=O)OCC)CC2C(NC(C(=O)OCC)C2)C1
• Canonical SMILES: CCOC(=O)N1CC2C(C1)CC(N2)C(=O)OCC
• InChI: InChI=1S/C12H20N2O4/c1-3-17-11(15)9-5-8-6-14(7-10(8)13-9)12(16)18-4-2/h8-10,13H,3-7H2,1-2H3
• InChIKey: IJJLZQQRZTWPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethyl octahydropyrrolo[2,3-c]pyrrole-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-diethyl hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate
• Synonyms: diethyl hexahydropyrrolo[3,4-b]pyrrole-2,5(1H)-dicarboxylate

Database IDs

• MDL Number: MFCD09702266
• PubChem SID: 180665785
• PubChem CID: 16228902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0756854
• LogD (pH = 7.4): 0.091219194
• Log P: 0.17539363
• Molar Refractivity: 63.9549 cm^3
• Polarizability: 25.641914 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.403

Product Information

• Purity: 95%