(2S,4R)-4-(2-Nitrobenzyl)pyrrolidine-2-carboxylic acid - ≥95% , CAS No.1049978-67-7

CAS: 1049978-67-7 Cat. No.: S1037727 Molecular Weight: 250.250

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1[C@H](CN[C@@H]1C(=O)O)CC2=CC=CC=C2[N+](=O)[O-]
• IUPAC Name: (2S,4R)-4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
• InChIKey: OETHXWXQNOKWOM-SCZZXKLOSA-N
• INCHI: 1S/C12H14N2O4/c15-12(16)10-6-8(7-13-10)5-9-3-1-2-4-11(9)14(17)18/h1-4,8,10,13H,5-7H2,(H,15,16)/t8-,10+/m1/s1
• Molecular Weight: 250.250

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: L-alpha-amino acids Nitrobenzenes Pyrrolidine carboxylic acids Nitroaromatic compounds Aralkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Dialkylamines Monocarboxylic acids and derivatives Organic oxoazanium compounds Hydrocarbon derivatives Organic zwitterions Organopnictogen compounds Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid - L-alpha-amino acid - Nitrobenzene - Nitroaromatic compound - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Pyrrolidine - C-nitro compound - Amino acid - Organic nitro compound - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Secondary amine - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Amine - Organic zwitterion - Organopnictogen compound - Organic oxide - 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: 250.250 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 250.095 Da
• Monoisotopic Mass: 250.095 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 329.000
• 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