ethyl 2-[(4-tert-butylphenyl)formamido]acetate

• ChemBase ID: 43012
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: C(=O)(NCC(=O)OCC)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CCOC(=O)CNC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H21NO3/c1-5-19-13(17)10-16-14(18)11-6-8-12(9-7-11)15(2,3)4/h6-9H,5,10H2,1-4H3,(H,16,18)
• InChIKey: ZPBBQNVIGBOLPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-tert-butylphenyl)formamido]acetate
• IUPAC Traditional name: ethyl 2-[(4-tert-butylphenyl)formamido]acetate
• Synonyms: Ethyl 2-{[4-(tert-butyl)benzoyl]amino}acetate

Database IDs

• CAS Number: 302909-59-7
• MDL Number: MFCD01195458
• PubChem SID: 162047775
• PubChem CID: 1740899

CALCULATED PROPERTIES

• Acid pKa: 15.08961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5733037
• LogD (pH = 7.4): 2.5733037
• Log P: 2.5733037
• Molar Refractivity: 74.3013 cm^3
• Polarizability: 28.58031 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%