tert-Butyl 4-(3-iodobenzoyl)piperazine-1-carboxylate - ≥98% , CAS No.838845-52-6

CAS: 838845-52-6 Cat. No.: T1008917 Molecular Weight: 416.25 PubChem CID: 46532955

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=CC(=CC=C2)I
• IUPAC Name: tert-butyl 4-(3-iodobenzoyl)piperazine-1-carboxylate
• InChIKey: DYWUNSKOZOZBCR-UHFFFAOYSA-N
• INCHI: 1S/C16H21IN2O3/c1-16(2,3)22-15(21)19-9-7-18(8-10-19)14(20)12-5-4-6-13(17)11-12/h4-6,11H,7-10H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=CC(=CC=C2)I
• PubChem CID: 46532955
• Molecular Weight: 416.25

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 3-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: 3-halobenzoic acids and derivatives
• Alternative Parents: Piperazine carboxylic acids Benzamides Benzoyl derivatives Iodobenzenes N-acyl amines Tertiary carboxylic acid amides Carbamate esters Organic carbonic acids and derivatives Vinyl iodides Iodoalkenes Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Piperazine-1-carboxylic acid - Benzamide - Benzoyl - Iodobenzene - Halobenzene - Piperazine - N-acyl-amine - 1,4-diazinane - Carbamic acid ester - Tertiary carboxylic acid amide - Carbonic acid derivative - Carboxamide group - Azacycle - Iodoalkene - Haloalkene - Organoheterocyclic compound - Vinyl iodide - Vinyl halide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-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: 416.250 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 416.06 Da
• Monoisotopic Mass: 416.06 Da
• Topological Polar Surface Area: 49.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 414.000
• 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