Tert-butyl 4-((2-fluoro-5-nitrophenyl)carbonyl)piperazine-1-carboxylate , CAS No.1379526-99-4

CAS: 1379526-99-4 Cat. No.: T946873 Molecular Weight: 353.35 PubChem CID: 66545121

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])F
• IUPAC Name: tert-butyl 4-(2-fluoro-5-nitrobenzoyl)piperazine-1-carboxylate
• InChIKey: LWONAYYXJOZYRR-UHFFFAOYSA-N
• INCHI: 1S/C16H20FN3O5/c1-16(2,3)25-15(22)19-8-6-18(7-9-19)14(21)12-10-11(20(23)24)4-5-13(12)17/h4-5,10H,6-9H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])F
• PubChem CID: 66545121
• Molecular Weight: 353.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Piperazine carboxylic acids Benzamides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Vinylogous halides Tertiary carboxylic acid amides Carbamate esters Tertiary amines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organofluorides Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Nitrobenzene - Piperazine-1-carboxylic acid - Nitroaromatic compound - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Vinylogous halide - Carbamic acid ester - Tertiary carboxylic acid amide - Tertiary amine - Organic nitro compound - Amino acid or derivatives - Carboxamide group - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Azacycle - Organic salt - Amine - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
• 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: 353.350 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 353.139 Da
• Monoisotopic Mass: 353.139 Da
• Topological Polar Surface Area: 95.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 523.000
• 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