1-tert-butyl-5-oxopyrrolidine-3-carboxylic acid - ≥97% , CAS No.773865-05-7

CAS: 773865-05-7 Cat. No.: T331538 Molecular Weight: 185.22 EC Number: 875-185-1 PubChem CID: 3163418

GRADE & PURITY ≥97%

Synonyms

DTXSID10998601 | FT-0767678 | MLS000716628 | CCG-120938 | 1-(tert-butyl)-5-oxopyrrolidine-3-carboxylic acid | AS-871/42983218 | IDI1_029961 | VS-01747 | BB 0218115 | HMS1513D17 | 1-tert-Butyl-5-oxo-pyrrolidine-3-carboxylic acid | 1-tert-butyl-5-oxopyrroli

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID10998601 | FT-0767678 | MLS000716628 | CCG-120938 | 1-(tert-butyl)-5-oxopyrrolidine-3-carboxylic acid | AS-871/42983218 | IDI1_029961 | VS-01747 | BB 0218115 | HMS1513D17 | 1-tert-Butyl-5-oxo-pyrrolidine-3-carboxylic acid | 1-tert-butyl-5-oxopyrroli

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)N1CC(CC1=O)C(=O)O
• IUPAC Name: 1-tert-butyl-5-oxopyrrolidine-3-carboxylic acid
• InChIKey: VDUOOJKMVVKJKA-UHFFFAOYSA-N
• INCHI: 1S/C9H15NO3/c1-9(2,3)10-5-6(8(12)13)4-7(10)11/h6H,4-5H2,1-3H3,(H,12,13)
• Isomeric SMILES: CC(C)(C)N1CC(CC1=O)C(=O)O
• PubChem CID: 3163418
• Molecular Weight: 185.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxoprolines
• Alternative Parents: Pyrrolidine carboxylic acids Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - 2-pyrrolidone - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxoprolines. These are compounds containing an oxoproline moiety, which consists of a pyrrolidine ring bearing a carboxylic acid group at the ring position 2, and a ketone group.
• 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

Associated Targets(Human)

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 185.220 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 185.105 Da
• Monoisotopic Mass: 185.105 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 242.000
• 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