1-tert-Butyl 3-methyl 3-benzyl-4-oxopiperidine-1，3-dicarboxylate - ≥95% , CAS No.193274-00-9

CAS: 193274-00-9 Cat. No.: T733607 Molecular Weight: 347.4 PubChem CID: 53420138

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 2.5

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(=O)C(C1)(CC2=CC=CC=C2)C(=O)OC
• IUPAC Name: 1-O-tert-butyl 3-O-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
• InChIKey: RZVFNCJYXSLWPA-UHFFFAOYSA-N
• INCHI: 1S/C19H25NO5/c1-18(2,3)25-17(23)20-11-10-15(21)19(13-20,16(22)24-4)12-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(=O)C(C1)(CC2=CC=CC=C2)C(=O)OC
• PubChem CID: 53420138
• Molecular Weight: 347.4

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: 3-benzylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Piperidinones Fatty acid esters Benzene and substituted derivatives Methyl esters Carbamate esters Cyclic ketones Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-benzylpiperidine - Piperidinecarboxylic acid - Fatty acid ester - Piperidinone - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Carbamic acid ester - Methyl ester - Carboxylic acid ester - Ketone - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 3-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: 347.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 347.173 Da
• Monoisotopic Mass: 347.173 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 518.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1