tert-butyl (4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylate - ≥97% , CAS No.1932337-68-2

CAS: 1932337-68-2 Cat. No.: T631108 Peso molecular: 228.29 PubChem CID: 82618558

GRADE & PURITY ≥97%

Synonyms

1932337-68-2 | tert-butyl rac-(4aS,7aS)-hexahydropyrrolo[3,4-b][1,4]oxazine-4(4aH)-carboxylate | tert-butyl (4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylate | 1260116-95-7 | tert-butyl (4aR,7aR)-octahydropyrrolo[3,4-b]morpholi

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1932337-68-2 | tert-butyl rac-(4aS, 7aS)-hexahydropyrrolo[3, 4-b][1, 4]oxazine-4(4aH)-carboxylate | tert-butyl (4aR, 7aR)-3, 4a, 5, 6, 7, 7a-hexahydro-2H-pyrrolo[3, 4-b][1, 4]oxazine-4-carboxylate | 1260116-95-7 | tert-butyl (4aR, 7aR)-octahydropyrrolo[3, 4-b]morpholi

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCOC2C1CNC2
• IUPAC Name: tert-butyl (4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylate
• InChIKey: YLMNCYATSGIUDS-RKDXNWHRSA-N
• INCHI: 1S/C11H20N2O3/c1-11(2,3)16-10(14)13-4-5-15-9-7-12-6-8(9)13/h8-9,12H,4-7H2,1-3H3/t8-,9-/m1/s1
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCO[C@H]2[C@H]1CNC2
• PubChem CID: 82618558
• Peso molecular: 228.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxazinanes
      • Subclass Morpholines
        • Level5 Morpholine carboxylic acids and derivatives
          • Level6 Morpholine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Morpholine carboxylic acids and derivatives
• Direct Parent: Morpholine carboxylic acids
• Alternative Parents: Pyrrolidines Carbamate esters Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Morpholine-4-carboxylic acid - Pyrrolidine - Carbamic acid ester - Dialkyl ether - Secondary aliphatic amine - Ether - Secondary amine - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Amine - Carbonyl group - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as morpholine carboxylic acids. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 228.290 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 228.147 Da
• Monoisotopic Mass: 228.147 Da
• Topological Polar Surface Area: 50.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 275.000
• 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