N-[1-(2-Chloro-acetyl)-pyrrolidin-3-yl]-acetamide - ≥97% , CAS No.1353965-56-6

CAS: 1353965-56-6 Cat. No.: N987333 Molecular Weight: 204.65 PubChem CID: 66567442

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1CCN(C1)C(=O)CCl
• IUPAC Name: N-[1-(2-chloroacetyl)pyrrolidin-3-yl]acetamide
• InChIKey: ISIKZYXUXLMZLU-UHFFFAOYSA-N
• INCHI: 1S/C8H13ClN2O2/c1-6(12)10-7-2-3-11(5-7)8(13)4-9/h7H,2-5H2,1H3,(H,10,12)
• Isomeric SMILES: CC(=O)NC1CCN(C1)C(=O)CCl
• PubChem CID: 66567442
• Molecular Weight: 204.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass N-acylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: N-acylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acylpyrrolidines
• Alternative Parents: Tertiary carboxylic acid amides Chloroacetamides Acetamides Tertiary amines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acylpyrrolidine - Chloroacetamide - Acetamide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Alkyl chloride - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Alkyl halide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 204.650 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 204.067 Da
• Monoisotopic Mass: 204.067 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 220.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1