Tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate , CAS No.401565-95-5

CAS: 401565-95-5 Cat. No.: T969501 Peso molecular: 310.820

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC(CC1)NC2=CC=C(C=C2)Cl
• IUPAC Name: tert-butyl 4-(4-chloroanilino)piperidine-1-carboxylate
• InChIKey: JSLCGLDYCFQAPJ-UHFFFAOYSA-N
• INCHI: 1S/C16H23ClN2O2/c1-16(2,3)21-15(20)19-10-8-14(9-11-19)18-13-6-4-12(17)5-7-13/h4-7,14,18H,8-11H2,1-3H3
• Peso molecular: 310.820

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: Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Chlorobenzenes Aminopiperidines Aryl chlorides Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Phenylalkylamine - Aniline or substituted anilines - 4-aminopiperidine - Chlorobenzene - Secondary aliphatic/aromatic amine - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Azacycle - Secondary amine - Amine - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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: 310.820 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 310.145 Da
• Monoisotopic Mass: 310.145 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 341.000
• 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