(R)-ethyl 3-(2-methylbenzamido)-1,4'-bipiperidine-1'-carboxylate , CAS No.1240514-87-7

CAS: 1240514-87-7 Cat. No.: R980174 Molecular Weight: 373.500

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: CCOC(=O)N1CCC(CC1)N2CCC[C@H](C2)NC(=O)C3=CC=CC=C3C
• IUPAC Name: ethyl 4-[(3R)-3-[(2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
• InChIKey: NYDGEZQQIMDHCY-QGZVFWFLSA-N
• INCHI: 1S/C21H31N3O3/c1-3-27-21(26)23-13-10-18(11-14-23)24-12-6-8-17(15-24)22-20(25)19-9-5-4-7-16(19)2/h4-5,7,9,17-18H,3,6,8,10-15H2,1-2H3,(H,22,25)/t17-/m1/s1
• Molecular Weight: 373.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: o-Toluamides Benzamides Benzoyl derivatives Aminopiperidines Carbamate esters Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Piperidinecarboxylic acid - Toluamide - O-toluamide - Benzoyl - 4-aminopiperidine - Toluene - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Tertiary amine - Secondary carboxylic acid amide - Tertiary aliphatic amine - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid 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: 373.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 373.237 Da
• Monoisotopic Mass: 373.237 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 505.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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