ethyl 4-acetyl-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 83183
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: n1(C2CC2)c(c(c(c1C)C(=O)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)n(c(c1C(=O)C)C)C1CC1
• InChI: InChI=1S/C14H19NO3/c1-5-18-14(17)13-9(3)15(11-6-7-11)8(2)12(13)10(4)16/h11H,5-7H2,1-4H3
• InChIKey: KUMRNXGGFLRUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-acetyl-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
• Synonyms: ethyl 4-acetyl-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 423768-51-8
• MDL Number: MFCD03407373
• PubChem SID: 162070302
• PubChem CID: 2779822

CALCULATED PROPERTIES

• Acid pKa: 15.564038
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0594256
• LogD (pH = 7.4): 2.0594256
• Log P: 2.0594256
• Molar Refractivity: 70.4008 cm^3
• Polarizability: 26.302723 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true