(2E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)-1H-pyrrol-3-yl]prop-2-enoic acid

• ChemBase ID: 232814
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: n1(c(c(/C=C(/C(=O)O)\C#N)cc1C)C)CC1OCCC1
• Canonical SMILES: N#C/C(=C\c1cc(n(c1C)CC1CCCO1)C)/C(=O)O
• InChI: InChI=1S/C15H18N2O3/c1-10-6-12(7-13(8-16)15(18)19)11(2)17(10)9-14-4-3-5-20-14/h6-7,14H,3-5,9H2,1-2H3,(H,18,19)/b13-7+
• InChIKey: ZUEPDPWATBVSFH-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)-1H-pyrrol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoic acid
• Synonyms: (2E)-2-cyano-3-[2,5-dimethyl-1-(tetrahydrofuran-2-ylmethyl)-1H-pyrrol-3-yl]acrylic acid

Database IDs

• MDL Number: MFCD06654948
• PubChem SID: 164288724
• PubChem CID: 5902539

CALCULATED PROPERTIES

• Acid pKa: 2.7113414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64766586
• LogD (pH = 7.4): -1.4311553
• Log P: 2.0692167
• Molar Refractivity: 76.3231 cm^3
• Polarizability: 28.231024 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.88

Product Information

• Purity: 95%