(2S)-4-Oxo-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic acid tert-butyl ester - ≥98% , CAS No.401564-36-1

CAS: 401564-36-1 Cat. No.: S303654 Molecular Weight: 300.37 EC Number: 813-401-8 PubChem CID: 58516805

GRADE & PURITY ≥98%

Synonyms

1-Pyrrolidinecarboxylic acid,4-oxo-2-(3-thiazolidinylcarbonyl)-,1,1-diMethylethyl ester,(2S)- | tert-butyl (S)-4-oxo-2-(thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate | (S)-tert-Butyl 4-oxo-2-(thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate | 1-Pyrro

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

1-Pyrrolidinecarboxylic acid, 4-oxo-2-(3-thiazolidinylcarbonyl)-, 1, 1-diMethylethyl ester, (2S)- | tert-butyl (S)-4-oxo-2-(thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate | (S)-tert-Butyl 4-oxo-2-(thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate | 1-Pyrro

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771694
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771694
• Canonical Smiles: CC(C)(C)OC(=O)N1CC(=O)CC1C(=O)N2CCSC2
• IUPAC Name: tert-butyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
• InChIKey: ULXKZRPRLJGLDM-JTQLQIEISA-N
• INCHI: 1S/C13H20N2O4S/c1-13(2,3)19-12(18)15-7-9(16)6-10(15)11(17)14-4-5-20-8-14/h10H,4-8H2,1-3H3/t10-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)N2CCSC2
• PubChem CID: 58516805
• Molecular Weight: 300.37

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 amides

• 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 amides
• Alternative Parents: Pyrrolidinecarboxamides Pyrrolidine carboxylic acids Pyrrolidine-3-ones Thiazolidines Tertiary carboxylic acid amides Carbamate esters Tertiary amines Cyclic ketones Thiohemiaminal derivatives Dialkylthioethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Pyrrolidone - 3-pyrrolidone - Pyrrolidine - Carbamic acid ester - Thiazolidine - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Cyclic ketone - Tertiary amine - Azacycle - Organoheterocyclic compound - Dialkylthioether - Hemithioaminal - Thioether - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide 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: 300.380 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 300.114 Da
• Monoisotopic Mass: 300.114 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 433.000
• 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