885952-88-5

Basic information

• Product Name: methyl 4-methylpyrrolidin-3-carboxylate
• Synonyms: methyl 4-methylpyrrolidin-3-carboxylate;Methyl 4-methylpyrrolidine-3-carboxylate;Methyl 4-methyl-3-pyrrolidine;(3S,4S)-Methyl 4-Methylpyrrolidine-3-carboxylate
• CAS NO: 885952-88-5
• Molecular Formula: C7H13NO2
• Molecular Weight: 143.18
• Mol File: 885952-88-5.mol
• Article Data: 3

Chemical Properties

• Boiling Point: 182.5±33.0 °C(Predicted)
• Appearance: /
• Density: 1.005±0.06 g/cm3(Predicted)
• Storage Temp.: Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
• PKA: 9.46±0.10(Predicted)
• CAS DataBase Reference: methyl 4-methylpyrrolidin-3-carboxylate(CAS DataBase Reference)
• NIST Chemistry Reference: methyl 4-methylpyrrolidin-3-carboxylate(885952-88-5)
• EPA Substance Registry System: methyl 4-methylpyrrolidin-3-carboxylate(885952-88-5)

Safety Data

• HazardClass: IRRITANT
• Hazardous Substances Data: 885952-88-5(Hazardous Substances Data)

Usage

General Description

Methyl 4-methylpyrrolidin-3-carboxylate is a chemical compound with a molecular formula of C8H15NO2. It is an ester derivative of the pyrrolidine carboxylic acid, and is commonly used as a flavoring and fragrance agent in the food and cosmetic industries. It is a colorless to pale yellow liquid with a mild, fruity odor. Methyl 4-methylpyrrolidin-3-carboxylate is also used in the synthesis of pharmaceuticals and agrochemicals, and can be found in various consumer products such as perfumes, soaps, and air fresheners. It is important to handle and store this chemical in accordance with proper safety protocols due to its potential for causing skin and eye irritation.

Upstream product

• 623-43-8 methyl crotonate 

Relevant articles and documents

Design and Synthesis of 56 Shape-Diverse 3D Fragments

Fragment-based drug discovery is now widely adopted for lead generation in the pharmaceutical industry. However, fragment screening collections are often predominantly populated with flat, 2D molecules. Herein, we describe a workflow for the design and synthesis of 56 3D disubstituted pyrrolidine and piperidine fragments that occupy under-represented areas of fragment space (as demonstrated by a principal moments of inertia (PMI) analysis). A key, and unique, underpinning design feature of this fragment collection is that assessment of fragment shape and conformational diversity (by considering conformations up to 1.5 kcal mol?1 above the energy of the global minimum energy conformer) is carried out prior to synthesis and is also used to select targets for synthesis. The 3D fragments were designed to contain suitable synthetic handles for future fragment elaboration. Finally, by comparing our 3D fragments with six commercial libraries, it is clear that our collection has high three-dimensionality and shape diversity.

Design of novel aminopyrrolidine factor Xa inhibitors from a screening hit

Starting from a hit identified by focused screening, 3-aminopyrrolidine factor Xa inhibitors were designed. The binding mode as determined by X-ray structural analysis as well as the pharmacokinetic behaviour of selected compounds is discussed.