methyl 2-oxo-3-azabicyclo[3.1.1]heptane-1-carboxylate - ≥97% , CAS No.1628783-91-4

CAS: 1628783-91-4 Cat. No.: M629920 Peso molecular: 169.18 PubChem CID: 73425270

GRADE & PURITY ≥97%

Synonyms

METHYL 2-OXO-3-AZABICYCLO[3.1.1]HEPTANE-1-CARBOXYLATE | 1628783-91-4 | Methyl2-oxo-3-azabicyclo[3.1.1]heptane-1-carboxylate | MFCD27991973 | PB40972 | EN300-266829 | EN300-37375133 | Z1939446359 | methyl (1r)-2-oxo-3-azabicyclo[3.1.1]heptane-1-carboxylate

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

METHYL 2-OXO-3-AZABICYCLO[3.1.1]HEPTANE-1-CARBOXYLATE | 1628783-91-4 | Methyl2-oxo-3-azabicyclo[3.1.1]heptane-1-carboxylate | MFCD27991973 | PB40972 | EN300-266829 | EN300-37375133 | Z1939446359 | methyl (1r)-2-oxo-3-azabicyclo[3.1.1]heptane-1-carboxylate

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C12CC(C1)CNC2=O
• IUPAC Name: methyl 2-oxo-3-azabicyclo[3.1.1]heptane-1-carboxylate
• InChIKey: VEGCJUISTCIAGN-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO3/c1-12-7(11)8-2-5(3-8)4-9-6(8)10/h5H,2-4H2,1H3,(H,9,10)
• Isómeros SMILES: COC(=O)C12CC(C1)CNC2=O
• PubChem CID: 73425270
• Peso molecular: 169.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Piperidinones Delta lactams Methyl esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperidinecarboxylic acid - Delta-lactam - Piperidinone - Methyl ester - Carboxamide group - Carboxylic acid ester - Lactam - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid 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

Propiedades químicas y físicas

• Peso molecular: 169.180 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 169.074 Da
• Monoisotopic Mass: 169.074 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 243.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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