(1R,5S,6r)-rel-Ethyl 3-azabicyclo[3.1.0]hexane-6-carboxylate - ≥95% , CAS No.174456-77-0

CAS: 174456-77-0 Cat. No.: R1363017 Peso molecular: 155.2 Número EC: 809-134-1 PubChem CID: 1514453

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1C2C1CNC2
• IUPAC Name: ethyl (1S,5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
• InChIKey: LLYQBDZAXNIXQC-MEKDEQNOSA-N
• INCHI: 1S/C8H13NO2/c1-2-11-8(10)7-5-3-9-4-6(5)7/h5-7,9H,2-4H2,1H3/t5-,6+,7?
• Isómeros SMILES: CCOC(=O)C1[C@H]2[C@@H]1CNC2
• PubChem CID: 1514453
• Peso molecular: 155.2

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: Cyclopropanecarboxylic acids and derivatives Pyrrolidines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperidinecarboxylic acid - Cyclopropanecarboxylic acid or derivatives - Pyrrolidine - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - 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: 155.190 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 155.095 Da
• Monoisotopic Mass: 155.095 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 171.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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