methyl 2-((2R)-pyrrolidin-2-yl)acetate hydrochloride - ≥95% , CAS No.340040-67-7

CAS: 340040-67-7 Cat. No.: M1042621 Molecular Weight: 179.64 EC Number: 833-136-1 PubChem CID: 68738055

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)CC1CCCN1.Cl
• IUPAC Name: methyl 2-[(2R)-pyrrolidin-2-yl]acetate;hydrochloride
• InChIKey: FECAUVOXGVMVNH-FYZOBXCZSA-N
• INCHI: 1S/C7H13NO2.ClH/c1-10-7(9)5-6-3-2-4-8-6;/h6,8H,2-5H2,1H3;1H/t6-;/m1./s1
• Isomeric SMILES: COC(=O)C[C@H]1CCCN1.Cl
• PubChem CID: 68738055
• Molecular Weight: 179.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid methyl esters
• Alternative Parents: Pyrrolidines Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Fatty acid methyl ester - Methyl ester - Pyrrolidine - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 179.640 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 179.071 Da
• Monoisotopic Mass: 179.071 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 125.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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