ethyl 2-(6-{[(tert-butoxy)carbonyl]amino}pyridin-2-yl)acetate

• ChemBase ID: 289753
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: O=C(OCC)Cc1nc(NC(=O)OC(C)(C)C)ccc1
• Canonical SMILES: CCOC(=O)Cc1cccc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O4/c1-5-19-12(17)9-10-7-6-8-11(15-10)16-13(18)20-14(2,3)4/h6-8H,5,9H2,1-4H3,(H,15,16,18)
• InChIKey: HPIXLJAEIGXSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6-{[(tert-butoxy)carbonyl]amino}pyridin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-{6-[(tert-butoxycarbonyl)amino]pyridin-2-yl}acetate
• Synonyms: Ethyl 2-(6-((tert-butoxycarbonyl)amino)pyridin-2-yl)acetate; ethyl 2-(6-(tert-butoxycarbonylamino)pyridin-2-yl)acetate

Database IDs

• CAS Number: 408365-87-7
• PubChem SID: 180675284
• PubChem CID: 53419419

CALCULATED PROPERTIES

• Acid pKa: 12.894797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7864106
• LogD (pH = 7.4): 2.7872803
• Log P: 2.7872927
• Molar Refractivity: 74.9601 cm^3
• Polarizability: 28.698866 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%