Sbb012217 - ≥95% , CAS No.436811-04-0

CAS: 436811-04-0 Cat. No.: S1043865 分子式: C₁₃H₁₅NO₆ 分子量: 281.27 PubChem CID: 3151656

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCOC(=O)CN1CC23C=CC(O2)C(C3C1=O)C(=O)O
• IUPAC Name: 3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
• InChIKey: HLRQJAXOZIIORA-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO6/c1-2-19-8(15)5-14-6-13-4-3-7(20-13)9(12(17)18)10(13)11(14)16/h3-4,7,9-10H,2,5-6H2,1H3,(H,17,18)
• 異性体SMILES: CCOC(=O)CN1CC23C=CC(O2)C(C3C1=O)C(=O)O
• PubChem CID: 3151656
• 分子量: 281.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 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
• 分類: 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: Isoindolones Furopyrroles Dicarboxylic acids and derivatives Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Furans Dihydrofurans Oxolanes Pyrroles Carboxylic acid esters Lactams Azacyclic compounds Dialkyl ethers Carboxylic acids Oxacyclic compounds Organonitrogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Isoindolone - Isoindoline - Isoindole or derivatives - Furopyrrole - Dicarboxylic acid or derivatives - Pyrrolidone - N-alkylpyrrolidine - 2-pyrrolidone - Dihydrofuran - Furan - Oxolane - Pyrrole - Pyrrolidine - Tertiary carboxylic acid amide - Lactam - Carboxylic acid ester - Carboxamide group - Carboxylic acid - Azacycle - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 281.260 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 281.09 Da
• Monoisotopic Mass: 281.09 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 515.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1