Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate - ≥95% , CAS No.484049-67-4

CAS: 484049-67-4 Cat. No.: M1000792 PubChem CID: 617150

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)OC
• IUPAC Name: methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate
• InChIKey: DDLULSFNTBUSEU-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO4S/c1-3-11-6-8-12(9-7-11)20(17,18)15-10-4-5-13(15)14(16)19-2/h6-9,13H,3-5,10H2,1-2H3
• Isomeric SMILES: CCC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)OC
• PubChem CID: 617150

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Proline and derivatives Benzenesulfonamides Benzenesulfonyl compounds Pyrrolidine carboxylic acids Organosulfonamides Sulfonyls Methyl esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Proline or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Methyl ester - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 297.370 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 297.103 Da
• Monoisotopic Mass: 297.103 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 435.000
• 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