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

• ChemBase ID: 297393
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: O=C(Nc1ncccc1/C=C/C(=O)OCC)C(C)(C)C
• Canonical SMILES: CCOC(=O)/C=C/c1cccnc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C15H20N2O3/c1-5-20-12(18)9-8-11-7-6-10-16-13(11)17-14(19)15(2,3)4/h6-10H,5H2,1-4H3,(H,16,17,19)/b9-8+
• InChIKey: FRJWOJJLXVTBCQ-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 882029-13-2
• MDL Number: MFCD07781145
• PubChem SID: 180682924
• PubChem CID: 44721296

CALCULATED PROPERTIES

• Acid pKa: 11.838784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2762887
• LogD (pH = 7.4): 3.2860124
• Log P: 3.2861536
• Molar Refractivity: 79.2996 cm^3
• Polarizability: 29.64674 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否