ethyl (2E)-3-[4-(2,2-dimethylpropanamido)pyridin-3-yl]prop-2-enoate

• ChemBase ID: 297398
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: O=C(Nc1ccncc1/C=C/C(=O)OCC)C(C)(C)C
• Canonical SMILES: CCOC(=O)/C=C/c1cnccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C15H20N2O3/c1-5-20-13(18)7-6-11-10-16-9-8-12(11)17-14(19)15(2,3)4/h6-10H,5H2,1-4H3,(H,16,17,19)/b7-6+
• InChIKey: DVOJEHIQGVFQJY-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-[4-(2,2-dimethylpropanamido)pyridin-3-yl]prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-[4-(2,2-dimethylpropanamido)pyridin-3-yl]prop-2-enoate
• Synonyms: Ethyl 3-(4-pivaloylamino-3-pyridyl)acrylate; 3-(4-Trimethylacetamido-3-pyridyl)acrylic acid ethyl ester; Ethyl 3-(4-trimethylacetamido-3-pyridyl)acrylate; 3-(4-三甲基乙酰氨基-3-吡啶基)丙烯酸乙酯

Database IDs

• MDL Number: MFCD07781148
• PubChem SID: 180682929
• PubChem CID: 44721297

CALCULATED PROPERTIES

• Acid pKa: 12.94268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4378564
• LogD (pH = 7.4): 2.6869473
• Log P: 2.691696
• Molar Refractivity: 78.9861 cm^3
• Polarizability: 29.642626 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否