structure of 1-BENZYL-2-AMINO-3-TERT-BUTOXYCARBONYL-4,5-DIMETHYLPYRROLE

1-BENZYL-2-AMINO-3-TERT-BUTOXYCARBONYL-4,5-DIMETHYLPYRROLE

CAS No.: 100066-79-3
M. Wt: 300.39500
M. Fa: C18H24N2O2
InChI Key: -

Names and Identifiers of 100066-79-3

CAS Number

100066-79-3

IUPAC Name

tert-butyl 2-azanyl-4,5-dimethyl-1-(phenylmethyl)pyrrole-3-carboxylate

Canonical SMILES

CC1=C(N(C(=C1C(=O)OC(C)(C)C)N)CC2=CC=CC=C2)C

Physical and chemical properties of 100066-79-3

Boiling Point

433.2ºC at 760 mmHg

Exact Mass

300.18400

Flash Point

215.8ºC

Index of Refraction

1.547

LogP

4.27190

Molecular Formula

C18H24N2O2

Molecular Weight

300.39500

PSA

57.25000

Vapour Pressure

1.04E-07mmHg at 25°C

Applications of 100066-79-3

1-benzyl-2-amino-3-tert-butoxycarbonyl-4,5-dimethylpyrrole has potential applications in:

  • Pharmaceutical Development: Its derivatives may serve as candidates for new antibiotics or antitubercular agents.
  • Chemical Research: It is useful in studying structure-activity relationships within pyrrole compounds.
  • Material Science: Due to its unique structure, it may find applications in developing novel materials with specific electronic or optical properties.

Interaction Studies of 100066-79-3

Interaction studies involving 1-benzyl-2-amino-3-tert-butoxycarbonyl-4,5-dimethylpyrrole have focused on its binding affinity with various biological targets. Preliminary data suggest that modifications on the pyrrole ring can significantly impact its interaction with enzymes related to bacterial metabolism. These studies are crucial for understanding how structural changes influence biological activity and therapeutic potential.

Biological Activity of 100066-79-3

Research into the biological activity of pyrrole derivatives, including 1-benzyl-2-amino-3-tert-butoxycarbonyl-4,5-dimethylpyrrole, has indicated potential antitubercular properties. Compounds within this class have shown efficacy against Mycobacterium tuberculosis, suggesting that modifications to the pyrrole scaffold can enhance biological activity. Studies have indicated that derivatives of 2,5-dimethylpyrroles exhibit promising results in inhibiting bacterial growth and may serve as lead compounds for developing new antibiotics.

Retrosynthesis analysis of 100066-79-3

  • Route#1

    Cas:1116-98-9
    Cas:100066-79-3
  • Route#2

    Cas:100-46-9
    Cas:1116-98-9
    Cas:513-86-0
    Cas:100066-79-3