1-Benzyl 3，5-dimethyl piperidine-1，3，5-tricarboxylate - ≥95% , CAS No.1221818-73-0

CAS: 1221818-73-0 Cat. No.: B733007 Molecular Weight: 335.36 PubChem CID: 49761013

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1CC(CN(C1)C(=O)OCC2=CC=CC=C2)C(=O)OC
• IUPAC Name: 1-O-benzyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate
• InChIKey: JRNSRTLQWPKQIJ-UHFFFAOYSA-N
• INCHI: 1S/C17H21NO6/c1-22-15(19)13-8-14(16(20)23-2)10-18(9-13)17(21)24-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3
• Isomeric SMILES: COC(=O)C1CC(CN(C1)C(=O)OCC2=CC=CC=C2)C(=O)OC
• PubChem CID: 49761013
• Molecular Weight: 335.36

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Piperidinecarboxylic acids Dicarboxylic acids and derivatives Methyl esters Carbamate esters Tertiary amines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Piperidinecarboxylic acid - Dicarboxylic acid or derivatives - Piperidine - Methyl ester - Carbamic acid ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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: 335.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 335.137 Da
• Monoisotopic Mass: 335.137 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 436.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1