tert-Butyl 4-(4-amino-2-fluorophenoxy)piperidine-1-carboxylate - ≥95% , CAS No.250372-00-0

CAS: 250372-00-0 Cat. No.: T985551 Peso molecular: 310.369 PubChem CID: 12052265

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)OC2=C(C=C(C=C2)N)F
• IUPAC Name: tert-butyl 4-(4-amino-2-fluorophenoxy)piperidine-1-carboxylate
• InChIKey: OOJLXGFTSAYUNV-UHFFFAOYSA-N
• INCHI: 1S/C16H23FN2O3/c1-16(2,3)22-15(20)19-8-6-12(7-9-19)21-14-5-4-11(18)10-13(14)17/h4-5,10,12H,6-9,18H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC(CC1)OC2=C(C=C(C=C2)N)F
• PubChem CID: 12052265
• Peso molecular: 310.369

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: Aminophenyl ethers Phenoxy compounds Aniline and substituted anilines Fluorobenzenes Alkyl aryl ethers Aryl fluorides Carbamate esters Azacyclic compounds Primary amines Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminophenyl ether - Piperidinecarboxylic acid - Phenoxy compound - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Azacycle - Ether - Organic nitrogen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - 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: 310.360 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 310.169 Da
• Monoisotopic Mass: 310.169 Da
• Topological Polar Surface Area: 64.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 378.000
• 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