D-Pyroglutamic acid tert-butyl ester - ≥97% , CAS No.205524-46-5

CAS: 205524-46-5 Cat. No.: D191964 Molecular Weight: 185.2203 EC Number: 868-503-5

GRADE & PURITY ≥97%

Synonyms

MFCD09261417 | Tert-butyl (2R)-5-oxopyrrolidine-2-carboxylate | D-PYROGLUTAMICACIDTERT-BUTYLESTER | AC-23799 | AMY775 | EN300-199667 | D-Proline, 5-oxo-, 1,1-dimethylethyl ester | tert-Butyl 5-oxo-D-prolinate | AS-38252 | (R)-5-Oxo-pyrrolidine-2-carboxyli

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD09261417 | Tert-butyl (2R)-5-oxopyrrolidine-2-carboxylate | D-PYROGLUTAMICACIDTERT-BUTYLESTER | AC-23799 | AMY775 | EN300-199667 | D-Proline, 5-oxo-, 1, 1-dimethylethyl ester | tert-Butyl 5-oxo-D-prolinate | AS-38252 | (R)-5-Oxo-pyrrolidine-2-carboxyli

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197157
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197157
• Canonical Smiles: CC(C)(C)OC(=O)C1CCC(=O)N1
• IUPAC Name: tert-butyl (2R)-5-oxopyrrolidine-2-carboxylate
• InChIKey: QXGSPAGZWRTTOT-ZCFIWIBFSA-N
• INCHI: 1S/C9H15NO3/c1-9(2,3)13-8(12)6-4-5-7(11)10-6/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)[C@H]1CCC(=O)N1
• Molecular Weight: 185.2203
• Reaxy-Rn: 3947869
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3947869&ln=

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 Pyrrolidine carboxylic acids Oxoprolines Pyrrolidine-2-ones Secondary carboxylic acid amides Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Proline or derivatives - Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidone - 2-pyrrolidone - Pyrrolidine - Carboxamide group - Carboxylic acid ester - Lactam - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic 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: 185.220 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 185.105 Da
• Monoisotopic Mass: 185.105 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 230.000
• 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