1,5-diethyl 2-(1H-pyrrol-1-yl)pentanedioate

• ChemBase ID: 86227
• Molecular Formular: C13H19NO4
• Molecular Mass: 253.29426
• Monoisotopic Mass: 253.13140809
• SMILES: n1(C(C(=O)OCC)CCC(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)CCC(n1cccc1)C(=O)OCC
• InChI: InChI=1S/C13H19NO4/c1-3-17-12(15)8-7-11(13(16)18-4-2)14-9-5-6-10-14/h5-6,9-11H,3-4,7-8H2,1-2H3
• InChIKey: SKQZPYYDNOLPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl 2-(1H-pyrrol-1-yl)pentanedioate
• IUPAC Traditional name: 1,5-diethyl 2-(pyrrol-1-yl)pentanedioate
• Synonyms: diethyl 2-(1H-pyrrol-1-yl)pentanedioate

Database IDs

• MDL Number: MFCD00728743
• PubChem SID: 162073343
• PubChem CID: 2798076

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9758068
• LogD (pH = 7.4): 1.9758068
• Log P: 1.9758068
• Molar Refractivity: 66.1178 cm^3
• Polarizability: 26.170586 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true