methyl 2-benzyl-3-oxo-2,3-dihydro-1H-isoindole-1-carboxylate - ≥95% , CAS No.60652-05-3

CAS: 60652-05-3 Cat. No.: M974309 Molecular Weight: 281.300 EC Number: 963-812-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1C2=CC=CC=C2C(=O)N1CC3=CC=CC=C3
• IUPAC Name: methyl 2-benzyl-3-oxo-1H-isoindole-1-carboxylate
• InChIKey: VESWDADWCCQTAU-UHFFFAOYSA-N
• INCHI: 1S/C17H15NO3/c1-21-17(20)15-13-9-5-6-10-14(13)16(19)18(15)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3
• Molecular Weight: 281.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Sugar amino acids and derivatives
            • Level7 Bicyclic amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Sugar amino acids and derivatives
• Direct Parent: Bicyclic amino acids and derivatives
• Alternative Parents: Alpha amino acid esters Isoindolones Isoindoles Benzene and substituted derivatives Tertiary carboxylic acid amides Methyl esters Lactams Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bicyclic amino acid - Alpha-amino acid ester - Alpha-amino acid or derivatives - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - Monocyclic benzene moiety - Benzenoid - Methyl ester - Tertiary carboxylic acid amide - Lactam - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic amino acids and derivatives. These are sugar amino acids in which the amino acid is attached to or partly borne within a bicyclic ring system.
• 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: 281.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 281.105 Da
• Monoisotopic Mass: 281.105 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 403.000
• 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