ethyl 2-(tert-butoxycarbonylamino)-2-(4-pyridyl)acetate - ≥97% , CAS No.313490-99-2

CAS: 313490-99-2 Cat. No.: E633584 Peso molecular: 280.32 PubChem CID: 69578214

GRADE & PURITY ≥97%

Synonyms

313490-99-2 | Ethyl 2-((tert-butoxycarbonyl)amino)-2-(pyridin-4-yl)acetate | ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylacetate | ethyl 2-(tert-butoxycarbonylamino)-2-(4-pyridyl)acetate | SCHEMBL5814774 | MFCD31729390 | AKOS037651402 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

313490-99-2 | Ethyl 2-((tert-butoxycarbonyl)amino)-2-(pyridin-4-yl)acetate | ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylacetate | ethyl 2-(tert-butoxycarbonylamino)-2-(4-pyridyl)acetate | SCHEMBL5814774 | MFCD31729390 | AKOS037651402 |

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C(C1=CC=NC=C1)NC(=O)OC(C)(C)C
• IUPAC Name: ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-4-ylacetate
• InChIKey: KFVNEFKTAYFDPH-UHFFFAOYSA-N
• INCHI: 1S/C14H20N2O4/c1-5-19-12(17)11(10-6-8-15-9-7-10)16-13(18)20-14(2,3)4/h6-9,11H,5H2,1-4H3,(H,16,18)
• Isómeros SMILES: CCOC(=O)C(C1=CC=NC=C1)NC(=O)OC(C)(C)C
• PubChem CID: 69578214
• Peso molecular: 280.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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: Pyridines and derivatives Heteroaromatic compounds Carbamate esters Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Pyridine - Carbamic acid ester - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 280.320 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 280.142 Da
• Monoisotopic Mass: 280.142 Da
• Topological Polar Surface Area: 77.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 333.000
• 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