(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-1-one hydrochloride - ≥95% , CAS No.1820581-34-7

CAS: 1820581-34-7 Cat. No.: A948205 Molecular Weight: 162.620 EC Number: 982-185-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1[C@@H]2CNC(=O)[C@@H]2CN1.Cl
• IUPAC Name: (3aS,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;hydrochloride
• InChIKey: TVNYXYCEXKTZRS-TYSVMGFPSA-N
• INCHI: 1S/C6H10N2O.ClH/c9-6-5-3-7-1-4(5)2-8-6;/h4-5,7H,1-3H2,(H,8,9);1H/t4-,5-;/m1./s1
• Molecular Weight: 162.620

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 Beta 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: Beta amino acids and derivatives
• Alternative Parents: Pyrrolidinecarboxamides Pyrrolidine-2-ones N-acyl amines Lactams Dialkylamines Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Beta amino acid or derivatives - Pyrrolidine-3-carboxamide - Pyrrolidine carboxylic acid or derivatives - Fatty acyl - 2-pyrrolidone - Pyrrolidone - N-acyl-amine - Fatty amide - Pyrrolidine - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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: 162.620 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 162.056 Da
• Monoisotopic Mass: 162.056 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 146.000
• 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: 2

XLogP3