(2S,4R)-4-Hydroxy-N-(4-nitrophenyl)pyrrolidine-2-carboxamide , CAS No.1272755-15-3

CAS: 1272755-15-3 Cat. No.: S963318 Molecular Weight: 251.240

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1[C@H](CN[C@@H]1C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])O
• IUPAC Name: (2S,4R)-4-hydroxy-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
• InChIKey: IZEBIZBBOZJDHO-ZJUUUORDSA-N
• INCHI: 1S/C11H13N3O4/c15-9-5-10(12-6-9)11(16)13-7-1-3-8(4-2-7)14(17)18/h1-4,9-10,12,15H,5-6H2,(H,13,16)/t9-,10+/m1/s1
• Molecular Weight: 251.240

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 Proline and derivatives

• 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
• Direct Parent: Proline and derivatives
• Alternative Parents: Alpha amino acid amides Anilides Nitrobenzenes Pyrrolidinecarboxamides Nitroaromatic compounds N-arylamides Secondary carboxylic acid amides Secondary alcohols 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Dialkylamines Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid amide - Nitrobenzene - Anilide - N-arylamide - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Nitroaromatic compound - Benzenoid - Monocyclic benzene moiety - Pyrrolidine - 1,2-aminoalcohol - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Secondary alcohol - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Amine - Organic oxygen compound - Alcohol - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 251.240 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 251.091 Da
• Monoisotopic Mass: 251.091 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 323.000
• 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