4-((1-(Tert-butoxycarbonyl)piperidin-4-yl)methyl)benzoicacid - ≥98% , CAS No.147969-86-6

CAS: 147969-86-6 Cat. No.: P692645 EC Number: 972-362-6 PubChem CID: 11522607

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)CC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]benzoic acid
• InChIKey: WXZKWAQGBFLWDT-UHFFFAOYSA-N
• INCHI: 1S/C18H25NO4/c1-18(2,3)23-17(22)19-10-8-14(9-11-19)12-13-4-6-15(7-5-13)16(20)21/h4-7,14H,8-12H2,1-3H3,(H,20,21)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(CC1)CC2=CC=C(C=C2)C(=O)O
• PubChem CID: 11522607

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 Benzoic acids Benzoyl derivatives Carbamate esters Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-benzylpiperidine - Benzoic acid or derivatives - Benzoic acid - Piperidinecarboxylic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen 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: 319.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 319.178 Da
• Monoisotopic Mass: 319.178 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 413.000
• 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