Tert-butyl 3-[(4-cyanophenyl)amino]pyrrolidine-1-carboxylate - ≥95% , CAS No.609789-06-2

CAS: 609789-06-2 Cat. No.: T952186 Molecular Weight: 287.360

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)N1CCC(C1)NC2=CC=C(C=C2)C#N
• IUPAC Name: tert-butyl 3-(4-cyanoanilino)pyrrolidine-1-carboxylate
• InChIKey: CGLKJLBQVOYAER-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3O2/c1-16(2,3)21-15(20)19-9-8-14(11-19)18-13-6-4-12(10-17)5-7-13/h4-7,14,18H,8-9,11H2,1-3H3
• Molecular Weight: 287.360

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine carboxylic acids
• Alternative Parents: Phenylalkylamines Benzonitriles Aniline and substituted anilines Secondary alkylarylamines Carbamate esters Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - Pyrrolidine carboxylic acid - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carbonitrile - Nitrile - Secondary amine - Azacycle - Cyanide - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine carboxylic acids. These are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 287.360 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 287.163 Da
• Monoisotopic Mass: 287.163 Da
• Topological Polar Surface Area: 65.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 413.000
• 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