tert-butyl (7R,8aS)-7-hydroxy-octahydropyrrolo[1,2-a]piperazine-2-carboxylate - ≥97% , CAS No.1204603-42-8

CAS: 1204603-42-8 Cat. No.: T627334 Peso molecular: 242.32 PubChem CID: 71305241

GRADE & PURITY ≥97%

Synonyms

1204603-42-8 | (7R,8aS)-tert-Butyl 7-hydroxyhexahydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate | tert-butyl (7R,8aS)-7-hydroxy-octahydropyrrolo[1,2-a]piperazine-2-carboxylate | tert-Butyl (7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1204603-42-8 | (7R, 8aS)-tert-Butyl 7-hydroxyhexahydropyrrolo[1, 2-a]pyrazine-2(1H)-carboxylate | tert-butyl (7R, 8aS)-7-hydroxy-octahydropyrrolo[1, 2-a]piperazine-2-carboxylate | tert-Butyl (7R, 8aS)-7-hydroxy-3, 4, 6, 7, 8, 8a-hexahydro-1H-pyrrolo[1, 2-a]pyrazine-

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)N1CCN2CC(CC2C1)O
• IUPAC Name: tert-butyl (7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• InChIKey: SZLUJRHLIZAWGS-VHSXEESVSA-N
• INCHI: 1S/C12H22N2O3/c1-12(2,3)17-11(16)14-5-4-13-8-10(15)6-9(13)7-14/h9-10,15H,4-8H2,1-3H3/t9-,10+/m0/s1
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCN2C[C@@H](C[C@H]2C1)O
• PubChem CID: 71305241
• Peso molecular: 242.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: N-alkylpiperazines N-alkylpyrrolidines Carbamate esters Trialkylamines Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperazine-1-carboxylic acid - N-alkylpiperazine - N-alkylpyrrolidine - Pyrrolidine - Carbamic acid ester - 1,2-aminoalcohol - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine 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: 242.310 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 242.163 Da
• Monoisotopic Mass: 242.163 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 301.000
• 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