(8aS)-8a-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione - ≥97% , CAS No.847952-36-7

CAS: 847952-36-7 Cat. No.: A634658 Molecular Weight: 168.2 PubChem CID: 45115966

GRADE & PURITY ≥97%

Synonyms

847952-36-7 | (8AS)-Hexahydro-8a-methylpyrrolo-[1,2-a]pyrazine-1,4-dione | (8As)-8a-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione | (8aS)-8a-methyl-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione | SCHEMBL1358463 | SB11979 | P12116 | (8aS)-Hex

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

847952-36-7 | (8AS)-Hexahydro-8a-methylpyrrolo-[1, 2-a]pyrazine-1, 4-dione | (8As)-8a-methyl-octahydropyrrolo[1, 2-a]piperazine-1, 4-dione | (8aS)-8a-methyl-3, 6, 7, 8-tetrahydro-2H-pyrrolo[1, 2-a]pyrazine-1, 4-dione | SCHEMBL1358463 | SB11979 | P12116 | (8aS)-Hex

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC12CCCN1C(=O)CNC2=O
• IUPAC Name: (8aS)-8a-methyl-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
• InChIKey: UTJZVQZVKYKIIL-QMMMGPOBSA-N
• INCHI: 1S/C8H12N2O2/c1-8-3-2-4-10(8)6(11)5-9-7(8)12/h2-5H2,1H3,(H,9,12)/t8-/m0/s1
• Isomeric SMILES: C[C@@]12CCCN1C(=O)CNC2=O
• PubChem CID: 45115966
• Molecular Weight: 168.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: 2,5-dioxopiperazines N-alkylpiperazines Tertiary carboxylic acid amides Pyrrolidines Tertiary amines Secondary carboxylic acid amides Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Dioxopiperazine - 2,5-dioxopiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Secondary carboxylic acid amide - Tertiary amine - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 168.190 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 168.09 Da
• Monoisotopic Mass: 168.09 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 251.000
• 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