tert-Butyl 4-((4-amino-2-fluorophenoxy)methyl)piperidine-1-carboxylate , CAS No.1000053-44-0

CAS: 1000053-44-0 Cat. No.: T1031539 Molecular Weight: 324.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)COC2=C(C=C(C=C2)N)F
• IUPAC Name: tert-butyl 4-[(4-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate
• InChIKey: KLQVHGZWTWPUEG-UHFFFAOYSA-N
• INCHI: 1S/C17H25FN2O3/c1-17(2,3)23-16(21)20-8-6-12(7-9-20)11-22-15-5-4-13(19)10-14(15)18/h4-5,10,12H,6-9,11,19H2,1-3H3
• Molecular Weight: 324.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 Organopnictogen compounds 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 - Ether - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 324.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 324.185 Da
• Monoisotopic Mass: 324.185 Da
• Topological Polar Surface Area: 64.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 392.000
• 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