1,3-diethyl 2-(1H-pyrrol-1-yl)propanedioate

• ChemBase ID: 84483
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: n1(C(C(=O)OCC)C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)C(n1cccc1)C(=O)OCC
• InChI: InChI=1S/C11H15NO4/c1-3-15-10(13)9(11(14)16-4-2)12-7-5-6-8-12/h5-9H,3-4H2,1-2H3
• InChIKey: DUAOPKFJIPCUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(1H-pyrrol-1-yl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(pyrrol-1-yl)propanedioate
• Synonyms: diethyl 2-(1H-pyrrol-1-yl)malonate

Database IDs

• CAS Number: 67451-43-8
• MDL Number: MFCD00052825
• PubChem SID: 162071599
• PubChem CID: 2782128

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.7527761
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.016843699
• LogD (pH = 7.4): -1.2674533
• Log P: 1.7545114
• Molar Refractivity: 56.8136 cm^3
• Polarizability: 22.507593 Å^3
• Polar Surface Area: 57.53 Å^2