ethyl 2-{[(tert-butoxy)carbonyl]amino}-2-(pyridin-2-yl)acetate

• ChemBase ID: 801345
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: O(C(=O)C(c1ncccc1)NC(=O)OC(C)(C)C)CC
• Canonical SMILES: CCOC(=O)C(c1ccccn1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O4/c1-5-19-12(17)11(10-8-6-7-9-15-10)16-13(18)20-14(2,3)4/h6-9,11H,5H2,1-4H3,(H,16,18)
• InChIKey: JIPZVYGAUCKXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(tert-butoxy)carbonyl]amino}-2-(pyridin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-[(tert-butoxycarbonyl)amino]-2-(pyridin-2-yl)acetate
• Synonyms: ETHYL [(TERT-BUTOXYCARBONYL)AMINO](PYRIDIN-2-YL)ACETATE

CALCULATED PROPERTIES

• Acid pKa: 12.861903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9444566
• LogD (pH = 7.4): 1.9518348
• Log P: 1.9519311
• Molar Refractivity: 72.2231 cm^3
• Polarizability: 28.70702 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%