tert-Butyl spiro[indoline-3,3'-pyrrolidine]-1'-carboxylate - ≥95% , CAS No.1251001-95-2

CAS: 1251001-95-2 Cat. No.: T1017945 Molecular Weight: 274.360

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(C1)CNC3=CC=CC=C23
• IUPAC Name: tert-butyl spiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-carboxylate
• InChIKey: JKQANUVMMUBHNF-UHFFFAOYSA-N
• INCHI: 1S/C16H22N2O2/c1-15(2,3)20-14(19)18-9-8-16(11-18)10-17-13-7-5-4-6-12(13)16/h4-7,17H,8-11H2,1-3H3
• Molecular Weight: 274.360

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: Pyrrolidine carboxylic acids Secondary alkylarylamines Aralkylamines Benzenoids Carbamate esters Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Carbamic acid ester - Pyrrolidine - Secondary amine - Azacycle - Amine - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen 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: 274.360 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 274.168 Da
• Monoisotopic Mass: 274.168 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 390.000
• 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