tert-butyl 2-(3-ethoxy-3-oxopropanamido)thiophene-3-carboxylate

• ChemBase ID: 801389
• Molecular Formular: C14H19NO5S
• Molecular Mass: 313.36936
• Monoisotopic Mass: 313.09839371
• SMILES: s1c(c(cc1)C(=O)OC(C)(C)C)NC(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)Nc1sccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO5S/c1-5-19-11(17)8-10(16)15-12-9(6-7-21-12)13(18)20-14(2,3)4/h6-7H,5,8H2,1-4H3,(H,15,16)
• InChIKey: JOSPTWGIYHJUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(3-ethoxy-3-oxopropanamido)thiophene-3-carboxylate
• IUPAC Traditional name: tert-butyl 2-(3-ethoxy-3-oxopropanamido)thiophene-3-carboxylate
• Synonyms: TERT-BUTYL 2-[(3-ETHOXY-3-OXOPROPANOYL)AMINO]THIOPHENE-3-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 10.019893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2597487
• LogD (pH = 7.4): 3.258772
• Log P: 3.259761
• Molar Refractivity: 78.8794 cm^3
• Polarizability: 30.245466 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%