(2S,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile - ≥97% , CAS No.676559-69-6

CAS: 676559-69-6 Cat. No.: S992311 Molecular Weight: 196.630

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C#C[C@H]1CC[C@H](N1C(=O)CCl)C#N
• IUPAC Name: (2S,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile
• InChIKey: OSBIHDNHTGLZIU-YUMQZZPRSA-N
• INCHI: 1S/C9H9ClN2O/c1-2-7-3-4-8(6-11)12(7)9(13)5-10/h1,7-8H,3-5H2/t7-,8-/m0/s1
• Molecular Weight: 196.630

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 Nitriles Azacyclic compounds Acetylides Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acylpyrrolidine - Chloroacetamide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Acetylide - Carbonitrile - Nitrile - Azacycle - Alkyl chloride - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - 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: 196.630 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 196.04 Da
• Monoisotopic Mass: 196.04 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 308.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 1