tert-Butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate - ≥97% , CAS No.218451-34-4

CAS: 218451-34-4 Cat. No.: T732989 Molecular Weight: 320.8 PubChem CID: 49760270

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)(C#N)C2=CC=C(C=C2)Cl
• IUPAC Name: tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate
• InChIKey: GAAZJKMOIVSYQD-UHFFFAOYSA-N
• INCHI: 1S/C17H21ClN2O2/c1-16(2,3)22-15(21)20-10-8-17(12-19,9-11-20)13-4-6-14(18)7-5-13/h4-7H,8-11H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(CC1)(C#N)C2=CC=C(C=C2)Cl
• PubChem CID: 49760270
• Molecular Weight: 320.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Chlorobenzenes Aryl chlorides Carbamate esters Tertiary amines Nitriles Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Piperidinecarboxylic acid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Tertiary amine - Azacycle - Carbonitrile - Nitrile - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Cyanide - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 320.800 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 320.129 Da
• Monoisotopic Mass: 320.129 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 447.000
• 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