ethyl (2E)-(3-oxopiperazin-2-ylidene)acetate , CAS No.774-89-0

CAS: 774-89-0 Cat. No.: E967399 Molecular Weight: 184.2 PubChem CID: 757468

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C=C1C(=O)NCCN1
• IUPAC Name: ethyl (2E)-2-(3-oxopiperazin-2-ylidene)acetate
• InChIKey: OMOSGPZSZJCWHI-AATRIKPKSA-N
• INCHI: 1S/C8H12N2O3/c1-2-13-7(11)5-6-8(12)10-4-3-9-6/h5,9H,2-4H2,1H3,(H,10,12)/b6-5+
• Isomeric SMILES: CCOC(=O)/C=C/1\C(=O)NCCN1
• PubChem CID: 757468
• Molecular Weight: 184.2

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: Piperazines Vinylogous amides Enoate esters Secondary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Enamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - 1,4-diazinane - Piperazine - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxamide group - Carboxylic acid ester - Lactam - Secondary carboxylic acid amide - Secondary aliphatic amine - Enamine - Monocarboxylic acid or derivatives - Azacycle - Secondary amine - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organopnictogen 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: 184.190 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 184.085 Da
• Monoisotopic Mass: 184.085 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 248.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1