tert-butyl 4-(4-nitro-1H-pyrazol-1-yl)piperidine-1-carboxylate - ≥98% , CAS No.1201916-87-1

CAS: 1201916-87-1 Cat. No.: T1051122 Peso molecular: 296.32 PubChem CID: 56777238

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC(CC1)N2C=C(C=N2)[N+](=O)[O-]
• IUPAC Name: tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
• InChIKey: JKRMWACLUFEWPC-UHFFFAOYSA-N
• INCHI: 1S/C13H20N4O4/c1-13(2,3)21-12(18)15-6-4-10(5-7-15)16-9-11(8-14-16)17(19)20/h8-10H,4-7H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC(CC1)N2C=C(C=N2)[N+](=O)[O-]
• PubChem CID: 56777238
• Peso molecular: 296.32

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: Nitroaromatic compounds Pyrazoles Heteroaromatic compounds Carbamate esters Tertiary amines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Nitroaromatic compound - Azole - Heteroaromatic compound - Pyrazole - Carbamic acid ester - C-nitro compound - Organic nitro compound - Tertiary amine - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Amine - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic cation - Aromatic heteromonocyclic 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: 296.320 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 296.148 Da
• Monoisotopic Mass: 296.148 Da
• Topological Polar Surface Area: 93.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 396.000
• 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