tert-Butyl 3-(4-aminoanilino)pyrrolidine-1-carboxylate - ≥95% , CAS No.1159976-32-5

CAS: 1159976-32-5 Cat. No.: T993077 Molecular Weight: 277.36 PubChem CID: 45599161

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)N
• IUPAC Name: tert-butyl 3-(4-aminoanilino)pyrrolidine-1-carboxylate
• InChIKey: SCQCXXWVNOKLOT-UHFFFAOYSA-N
• INCHI: 1S/C15H23N3O2/c1-15(2,3)20-14(19)18-9-8-13(10-18)17-12-6-4-11(16)5-7-12/h4-7,13,17H,8-10,16H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(C1)NC2=CC=C(C=C2)N
• PubChem CID: 45599161
• Molecular Weight: 277.36

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 Aniline and substituted anilines Secondary alkylarylamines Carbamate esters Tertiary amines Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Tertiary amine - Secondary amine - Azacycle - Amine - Organic oxide - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - 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: 277.360 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 277.179 Da
• Monoisotopic Mass: 277.179 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 333.000
• 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