(2S)-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxylic acid - ≥98% , CAS No.167868-25-9

CAS: 167868-25-9 Cat. No.: S979699 Molecular Weight: 220.220

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C[C@H](N(C1)C(=O)C2=CC=CC=N2)C(=O)O
• IUPAC Name: (2S)-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxylic acid
• InChIKey: UXKBRXACOQTFGA-VIFPVBQESA-N
• INCHI: 1S/C11H12N2O3/c14-10(8-4-1-2-6-12-8)13-7-3-5-9(13)11(15)16/h1-2,4,6,9H,3,5,7H2,(H,15,16)/t9-/m0/s1
• Molecular Weight: 220.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Proline and derivatives Pyridinecarboxylic acids and derivatives Pyrrolidine carboxylic acids N-acylpyrrolidines 2-heteroaryl carboxamides Tertiary carboxylic acid amides Heteroaromatic compounds Tertiary amines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - Proline or derivatives - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - N-acylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid - Tertiary amine - Carboxamide group - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organonitrogen compound - Amine - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
• 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: 220.220 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 220.085 Da
• Monoisotopic Mass: 220.085 Da
• Topological Polar Surface Area: 70.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 293.000
• 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: 1