Methyl-4-(N-(tert-butoxycarbonyl)-4-piperidinyloxy)benzoate - ≥95% , CAS No.281235-00-5

CAS: 281235-00-5 Cat. No.: M1027428 Molecular Weight: 335.400 EC Number: 111-293-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)OC2=CC=C(C=C2)C(=O)OC
• IUPAC Name: tert-butyl 4-(4-methoxycarbonylphenoxy)piperidine-1-carboxylate
• InChIKey: ZKQUTMGOFWLQIO-UHFFFAOYSA-N
• INCHI: 1S/C18H25NO5/c1-18(2,3)24-17(21)19-11-9-15(10-12-19)23-14-7-5-13(6-8-14)16(20)22-4/h5-8,15H,9-12H2,1-4H3
• Molecular Weight: 335.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Piperidinecarboxylic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Methyl esters Carbamate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Piperidinecarboxylic acid - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Piperidine - Methyl ester - Carbamic acid ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 335.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 335.173 Da
• Monoisotopic Mass: 335.173 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 429.000
• 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