Tert-butyl 4-(4-acetyl-2-nitrophenyl)piperazine-1-carboxylate , CAS No.1052705-18-6

CAS: 1052705-18-6 Cat. No.: T931439 PubChem CID: 51301629

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=O)OC(C)(C)C)[N+](=O)[O-]
• IUPAC Name: tert-butyl 4-(4-acetyl-2-nitrophenyl)piperazine-1-carboxylate
• InChIKey: HPBTYPOTYIAKEE-UHFFFAOYSA-N
• INCHI: 1S/C17H23N3O5/c1-12(21)13-5-6-14(15(11-13)20(23)24)18-7-9-19(10-8-18)16(22)25-17(2,3)4/h5-6,11H,7-10H2,1-4H3
• Isomeric SMILES: CC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=O)OC(C)(C)C)[N+](=O)[O-]
• PubChem CID: 51301629

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpiperazines N-arylpiperazines Acetophenones Piperazine carboxylic acids Nitrobenzenes Aniline and substituted anilines Aryl alkyl ketones Benzoyl derivatives Dialkylarylamines Nitroaromatic compounds Carbamate esters Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic zwitterions Organic salts Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - N-arylpiperazine - Phenylpiperazine - Acetophenone - Piperazine-1-carboxylic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Piperazine - 1,4-diazinane - Carbamic acid ester - Tertiary amine - Organic nitro compound - C-nitro compound - Azacycle - Organoheterocyclic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Amine - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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: 349.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 349.164 Da
• Monoisotopic Mass: 349.164 Da
• Topological Polar Surface Area: 95.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 517.000
• 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