MK 0657 racemate , CAS No.808733-05-3

CAS: 808733-05-3 Cat. No.: M669769 Molecular Weight: 358.4 PubChem CID: 11394238

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 3.1

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)COC(=O)N2C[C@@H](F)[C@@H](CNC3=NC=CC=N3)CC2
• IUPAC Name: (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
• InChIKey: RECBFDWSXWAXHY-IAGOWNOFSA-N
• INCHI: 1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m1/s1
• Isomeric SMILES: CC1=CC=C(C=C1)COC(=O)N2CC[C@@H]([C@@H](C2)F)CNC3=NC=CC=N3
• PubChem CID: 11394238
• Molecular Weight: 358.4

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 Toluenes Aminopyrimidines and derivatives Heteroaromatic compounds Carbamate esters Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Piperidinecarboxylic acid - Aminopyrimidine - Toluene - Piperidine - Pyrimidine - Heteroaromatic compound - Carbamic acid ester - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Amine - Alkyl halide - 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: 358.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 358.181 Da
• Monoisotopic Mass: 358.181 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 439.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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