tert-butyl N-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]carbamate , CAS No.252577-86-9

CAS: 252577-86-9 Cat. No.: T979923 Peso molecular: 302.370 Número EC: 186-779-9

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NC1CCN(CC1)C2=NC=C(C=C2)C#N
• IUPAC Name: tert-butyl N-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]carbamate
• InChIKey: FHVJGMSJNPXNSJ-UHFFFAOYSA-N
• INCHI: 1S/C16H22N4O2/c1-16(2,3)22-15(21)19-13-6-8-20(9-7-13)14-5-4-12(10-17)11-18-14/h4-5,11,13H,6-9H2,1-3H3,(H,19,21)
• Peso molecular: 302.370

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass 3-pyridinecarbonitriles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: 3-pyridinecarbonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-pyridinecarbonitriles
• Alternative Parents: Dialkylarylamines Aminopyridines and derivatives Piperidines Imidolactams Heteroaromatic compounds Carbamate esters Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dialkylarylamine - 3-pyridinecarbonitrile - Aminopyridine - Piperidine - Imidolactam - Carbamic acid ester - Heteroaromatic compound - Tertiary amine - Nitrile - Carbonitrile - Azacycle - Hydrocarbon derivative - Organic oxide - Cyanide - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile 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: 302.370 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 302.174 Da
• Monoisotopic Mass: 302.174 Da
• Topological Polar Surface Area: 78.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 429.000
• 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