tert-Butyl 3-oxo-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-carboxylate , CAS No.1123492-82-9

CAS: 1123492-82-9 Cat. No.: T998450 Molecular Weight: 303.350

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2(CC1)C3=CC=CC=C3C(=O)O2
• IUPAC Name: tert-butyl 3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
• InChIKey: YMTSETBJEDMYKO-UHFFFAOYSA-N
• INCHI: 1S/C17H21NO4/c1-16(2,3)22-15(20)18-10-8-17(9-11-18)13-7-5-4-6-12(13)14(19)21-17/h4-7H,8-11H2,1-3H3
• Molecular Weight: 303.350

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Piperidinecarboxylic acids Isobenzofurans Benzenoids Carbamate esters Lactones Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Isobenzofuranone - Piperidinecarboxylic acid - Isocoumaran - Isobenzofuran - Piperidine - Benzenoid - Carbamic acid ester - Lactone - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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: 303.350 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 303.147 Da
• Monoisotopic Mass: 303.147 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 460.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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