1-tert-Butyl 4-ethyl 4-(4-fluorobenzyl)piperidine-1，4-dicarboxylate - ≥98% , CAS No.917755-77-2

CAS: 917755-77-2 Cat. No.: T728706 Molecular Weight: 365.44 EC Number: 693-810-4 PubChem CID: 16218275

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)CC2=CC=C(C=C2)F
• IUPAC Name: 1-O-tert-butyl 4-O-ethyl 4-[(4-fluorophenyl)methyl]piperidine-1,4-dicarboxylate
• InChIKey: KIIYXHXWARGQKK-UHFFFAOYSA-N
• INCHI: 1S/C20H28FNO4/c1-5-25-17(23)20(14-15-6-8-16(21)9-7-15)10-12-22(13-11-20)18(24)26-19(2,3)4/h6-9H,5,10-14H2,1-4H3
• Isomeric SMILES: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)CC2=CC=C(C=C2)F
• WGK Germany: 3
• PubChem CID: 16218275
• Molecular Weight: 365.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-benzylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Fluorobenzenes Fatty acid esters Aryl fluorides Carbamate esters Organic carbonic acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-benzylpiperidine - Piperidinecarboxylic acid - Fatty acid ester - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Carbamic acid ester - Carboxylic acid ester - Carbonic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine.
• 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: 365.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 365.2 Da
• Monoisotopic Mass: 365.2 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 487.000
• 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