4-{[3-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 35317
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: c1(c(n(c(c1)C)CC1CCC(C(=O)O)CC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)CC1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C17H25NO4/c1-4-22-17(21)15-9-11(2)18(12(15)3)10-13-5-7-14(8-6-13)16(19)20/h9,13-14H,4-8,10H2,1-3H3,(H,19,20)
• InChIKey: QVUYWXIAANTCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-{[3-(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]methyl}cyclohexane-1-carboxylic acid
• Synonyms: 4-{[3-(Ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]methyl}cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD12027273
• PubChem SID: 160998624
• PubChem CID: 25219662

CALCULATED PROPERTIES

• Acid pKa: 4.606042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4281108
• LogD (pH = 7.4): 0.6518869
• Log P: 3.3732414
• Molar Refractivity: 84.7717 cm^3
• Polarizability: 32.2931 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false