4-(1-(Tert-butoxycarbonyl)piperidin-4-YL)-2-fluorobenzoic acid - ≥95% , CAS No.1158765-79-7

CAS: 1158765-79-7 Cat. No.: T1004109 Peso molecular: 323.37 PubChem CID: 49760683

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC(CC1)C2=CC(=C(C=C2)C(=O)O)F
• IUPAC Name: 2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
• InChIKey: KEEUVLXBYIPQDV-UHFFFAOYSA-N
• INCHI: 1S/C17H22FNO4/c1-17(2,3)23-16(22)19-8-6-11(7-9-19)12-4-5-13(15(20)21)14(18)10-12/h4-5,10-11H,6-9H2,1-3H3,(H,20,21)
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC(CC1)C2=CC(=C(C=C2)C(=O)O)F
• PubChem CID: 49760683
• Peso molecular: 323.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: 2-halobenzoic acids Halobenzoic acids Piperidinecarboxylic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Carbamate esters Tertiary amines Amino acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Piperidinecarboxylic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Halobenzene - Fluorobenzene - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Carbamic acid ester - Vinylogous halide - Amino acid or derivatives - Tertiary amine - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organohalogen compound - Carbonyl group - Amine - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 323.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 323.153 Da
• Monoisotopic Mass: 323.153 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 440.000
• 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