octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione - ≥97% , CAS No.185757-16-8

CAS: 185757-16-8 Cat. No.: O967284 Molecular Weight: 168.190 EC Number: 996-447-2

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC2C(=O)NCCC(=O)N2C1
• IUPAC Name: 3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione
• InChIKey: IVSUXHRSHLSJKS-UHFFFAOYSA-N
• INCHI: 1S/C8H12N2O2/c11-7-3-4-9-8(12)6-2-1-5-10(6)7/h6H,1-5H2,(H,9,12)
• Molecular Weight: 168.190

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: Alpha amino acids and derivatives 1,4-diazepanes Tertiary carboxylic acid amides Pyrrolidines Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Beta amino acid or derivatives - Alpha-amino acid or derivatives - 1,4-diazepane - Diazepane - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - 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: 168.190 g/mol
• XLogP3: -0.700
• 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: 227.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1