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

• ChemBase ID: 86231
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: n1(C(C(=O)OC)CCC(=O)OC)cccc1
• Canonical SMILES: COC(=O)CCC(n1cccc1)C(=O)OC
• InChI: InChI=1S/C11H15NO4/c1-15-10(13)6-5-9(11(14)16-2)12-7-3-4-8-12/h3-4,7-9H,5-6H2,1-2H3
• InChIKey: GEADOYJXWOGGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00728861
• PubChem SID: 162073347
• PubChem CID: 2798090

CALCULATED PROPERTIES

• Polarizability: 22.50823 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2621909
• LogD (pH = 7.4): 1.2621909
• Log P: 1.2621909
• Molar Refractivity: 56.6206 cm^3