(S)-tert-Butyl 3-cyanopiperazine-1-carboxylate - ≥97% , CAS No.1217650-60-6

CAS: 1217650-60-6 Cat. No.: T731626 Peso molecular: 211.26 PubChem CID: 27281805

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCNC(C1)C#N
• IUPAC Name: tert-butyl (3S)-3-cyanopiperazine-1-carboxylate
• InChIKey: CBFXRUGJRMBDFG-MRVPVSSYSA-N
• INCHI: 1S/C10H17N3O2/c1-10(2,3)15-9(14)13-5-4-12-8(6-11)7-13/h8,12H,4-5,7H2,1-3H3/t8-/m1/s1
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCN[C@@H](C1)C#N
• PubChem CID: 27281805
• Peso molecular: 211.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: Carbamate esters Alpha-aminonitriles Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - Carbamic acid ester - Alpha-aminonitrile - Secondary aliphatic amine - Carbonitrile - Nitrile - Secondary amine - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Cyanide - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.
• 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: 211.260 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 211.132 Da
• Monoisotopic Mass: 211.132 Da
• Topological Polar Surface Area: 65.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 287.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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