Tert-butyl 4-cyano-4-(4-methoxyphenyl)piperidine-1-carboxylate , CAS No.553631-38-2

CAS: 553631-38-2 Cat. No.: T953778 Molecular Weight: 316.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)(C#N)C2=CC=C(C=C2)OC
• IUPAC Name: tert-butyl 4-cyano-4-(4-methoxyphenyl)piperidine-1-carboxylate
• InChIKey: IHUDJNONRNRXII-UHFFFAOYSA-N
• INCHI: 1S/C18H24N2O3/c1-17(2,3)23-16(21)20-11-9-18(13-19,10-12-20)14-5-7-15(22-4)8-6-14/h5-8H,9-12H2,1-4H3
• Molecular Weight: 316.400

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 Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Carbamate esters Tertiary amines Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Piperidinecarboxylic acid - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Tertiary amine - Ether - Carbonitrile - Nitrile - Azacycle - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Carbonyl group - Cyanide - Organooxygen compound - Organic oxide - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Molecular Weight: 316.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 316.179 Da
• Monoisotopic Mass: 316.179 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 458.000
• 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