AC1Mtqjd , CAS No.183673-68-9

CAS: 183673-68-9 Cat. No.: A1346039 Formula: C₂₂H₃₅N₃O₈ Peso molecolare: 469.53 PubChem CID: 3653971

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

• Sorrisi canonici: CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(C(=O)N2C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• IUPAC Name: tritert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate
• InChIKey: GVANXWWDBFXDBQ-UHFFFAOYSA-N
• INCHI: 1S/C22H35N3O8/c1-19(2,3)31-16(28)23-12-10-22(11-13-23)14(26)24(17(29)32-20(4,5)6)15(27)25(22)18(30)33-21(7,8)9/h10-13H2,1-9H3
• Isomeri SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(C(=O)N2C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• PubChem CID: 3653971
• Peso molecolare: 469.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones
• Direct Parent: Hydantoins
• Alternative Parents: Azaspirodecane derivatives Alpha amino acids and derivatives Piperidinecarboxylic acids N-acyl ureas Dicarboximides Carbamate esters Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Hydantoin - Alpha-amino acid or derivatives - Azaspirodecane - Piperidinecarboxylic acid - N-acyl urea - Ureide - Piperidine - Dicarboximide - Carbamic acid ester - Carbonic acid derivative - Urea - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 469.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 469.242 Da
• Monoisotopic Mass: 469.242 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 839.000
• 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