5-benzyl-hexahydro-1H-furo[3,4-c]pyrrol-1-one - ≥97% , CAS No.885958-15-6

CAS: 885958-15-6 Cat. No.: B1311844 Molecular Weight: 217.26

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C2COC(=O)C2CN1CC3=CC=CC=C3
• IUPAC Name: 5-benzyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
• InChIKey: BZOLMBUOVVXGMF-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO2/c15-13-12-8-14(7-11(12)9-16-13)6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
• Molecular Weight: 217.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furopyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furopyrroles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furopyrroles
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines N-alkylpyrrolidines Gamma butyrolactones Oxolanes Trialkylamines Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylamine - Furopyrrole - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Gamma butyrolactone - N-alkylpyrrolidine - Benzenoid - Oxolane - Pyrrolidine - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Lactone - Carboxylic acid ester - Oxacycle - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furopyrroles. These are organic polycyclic compounds containing a furan ring fused to a pyrrole ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen 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: 217.260 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 217.11 Da
• Monoisotopic Mass: 217.11 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 273.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1