Tert-butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate , CAS No.932374-58-8

CAS: 932374-58-8 Cat. No.: T979945 Peso molecular: 353.4 PubChem CID: 51072029

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1F)[N+](=O)[O-])NC2CCN(CC2)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 4-(4-fluoro-5-methyl-2-nitroanilino)piperidine-1-carboxylate
• InChIKey: AYCCCHHJWYDDMN-UHFFFAOYSA-N
• INCHI: 1S/C17H24FN3O4/c1-11-9-14(15(21(23)24)10-13(11)18)19-12-5-7-20(8-6-12)16(22)25-17(2,3)4/h9-10,12,19H,5-8H2,1-4H3
• Isómeros SMILES: CC1=CC(=C(C=C1F)[N+](=O)[O-])NC2CCN(CC2)C(=O)OC(C)(C)C
• PubChem CID: 51072029
• Peso molecular: 353.4

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: Nitrobenzenes Nitrotoluenes Aminotoluenes Phenylalkylamines Aniline and substituted anilines Nitroaromatic compounds Aminopiperidines Secondary alkylarylamines Fluorobenzenes Aryl fluorides Carbamate esters Tertiary amines Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organic salts Carbonyl compounds Organic zwitterions Organofluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Aminotoluene - Secondary aliphatic/aromatic amine - Toluene - 4-aminopiperidine - Halobenzene - Fluorobenzene - Aryl fluoride - Benzenoid - Monocyclic benzene moiety - Aryl halide - Carbamic acid ester - Organic nitro compound - C-nitro compound - Tertiary amine - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Organic zwitterion - Organofluoride - Organohalogen compound - Organic salt - Organic nitrogen compound - Amine - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen 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: 353.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 353.175 Da
• Monoisotopic Mass: 353.175 Da
• Topological Polar Surface Area: 87.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 483.000
• 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