CAS 885518-18-3

Methyl 3-(aminocarbonyl)-5-(1,1-dimethylethyl)benzoate

Description:

Methyl 3-(aminocarbonyl)-5-(1,1-dimethylethyl)benzoate, identified by its CAS number 885518-18-3, is an organic compound characterized by its benzoate structure, which includes a methyl ester functional group. This compound features an aminocarbonyl group, indicating the presence of an amine and a carbonyl group, contributing to its potential reactivity and biological activity. The presence of a tert-butyl group (1,1-dimethylethyl) enhances its steric bulk, which can influence its solubility and interaction with biological systems. Typically, compounds of this nature may exhibit properties such as moderate to high lipophilicity due to the aromatic and aliphatic components, which can affect their pharmacokinetics if considered for pharmaceutical applications. Additionally, the functional groups present suggest potential for hydrogen bonding and reactivity in various chemical reactions, making it a candidate for further study in medicinal chemistry or as an intermediate in organic synthesis. Overall, the compound's unique structure may confer specific biological activities, warranting investigation into its potential uses.

Formula: C₁₃H₁₇NO₃

InChI: InChI=1S/C13H17NO3/c1-13(2,3)10-6-8(11(14)15)5-9(7-10)12(16)17-4/h5-7H,1-4H3,(H2,14,15)

InChI key: InChIKey=NJWQUQKCSRKSLD-UHFFFAOYSA-N

SMILES: C(C)(C)(C)C1=CC(C(OC)=O)=CC(C(N)=O)=C1

Synonyms:

• Methyl 3-(aminocarbonyl)-5-(1,1-dimethylethyl)benzoate
• Benzoic acid, 3-(aminocarbonyl)-5-(1,1-dimethylethyl)-, methyl ester