ethyl 4-cyclopropyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 246717
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(c(C2CC2)c[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]cc1C1CC1
• InChI: InChI=1S/C10H13NO2/c1-2-13-10(12)9-6-11-5-8(9)7-3-4-7/h5-7,11H,2-4H2,1H3
• InChIKey: XETJYIDZJCDOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-cyclopropyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-cyclopropyl-1H-pyrrole-3-carboxylate
• Synonyms: ethyl 4-cyclopropyl-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD12924385
• PubChem SID: 164302627
• PubChem CID: 71758058

CALCULATED PROPERTIES

• Acid pKa: 14.400837
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.194698
• LogD (pH = 7.4): 2.194698
• Log P: 2.194698
• Molar Refractivity: 49.9793 cm^3
• Polarizability: 19.026657 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.597

Product Information

• Purity: 95%