1-(3,3-Dimethyl-1,2-dioxopentyl)-L-proline methyl ester - ≥95% , CAS No.186268-77-9

CAS: 186268-77-9 Cat. No.: D1044064 Molecular Weight: 255.32 EC Number: 606-076-7 PubChem CID: 9837960

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OC
• IUPAC Name: methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
• InChIKey: VLNHKSCDLQIJMI-VIFPVBQESA-N
• INCHI: 1S/C13H21NO4/c1-5-13(2,3)10(15)11(16)14-8-6-7-9(14)12(17)18-4/h9H,5-8H2,1-4H3/t9-/m0/s1
• Isomeric SMILES: CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OC
• PubChem CID: 9837960
• Molecular Weight: 255.32

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 Alpha amino acid esters Pyrrolidine carboxylic acids N-acylpyrrolidines Tertiary carboxylic acid amides Methyl esters Ketones Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha-amino acid - Proline or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine - Methyl ester - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Ketone - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic 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: 255.310 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 255.147 Da
• Monoisotopic Mass: 255.147 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 362.000
• 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