tert-Butyl 5-chlorospiro[indoline-3，4'-piperidine]-1'-carboxylate - ≥95% , CAS No.637362-21-1

CAS: 637362-21-1 Cat. No.: T732832 Molecular Weight: 322.8 PubChem CID: 46835581

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2(CC1)CNC3=C2C=C(C=C3)Cl
• IUPAC Name: tert-butyl 5-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
• InChIKey: YONFPBXPHBCLTK-UHFFFAOYSA-N
• INCHI: 1S/C17H23ClN2O2/c1-16(2,3)22-15(21)20-8-6-17(7-9-20)11-19-14-5-4-12(18)10-13(14)17/h4-5,10,19H,6-9,11H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CNC3=C2C=C(C=C3)Cl
• PubChem CID: 46835581
• Molecular Weight: 322.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Piperidinecarboxylic acids Secondary alkylarylamines Aralkylamines Benzenoids Aryl chlorides Carbamate esters Tertiary amines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Piperidinecarboxylic acid - Secondary aliphatic/aromatic amine - Aralkylamine - Aryl chloride - Aryl halide - Piperidine - Benzenoid - Carbamic acid ester - Tertiary amine - Secondary amine - Azacycle - Organic oxide - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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: 322.800 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 322.145 Da
• Monoisotopic Mass: 322.145 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 427.000
• 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