tert-butyl (3R)-3-carbamoylpyrrolidine-1-carboxylate - ≥95% , CAS No.1217634-97-3

CAS: 1217634-97-3 Cat. No.: T984601 PubChem CID: 1515163

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC(C1)C(=O)N
• IUPAC Name: tert-butyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
• InChIKey: NHDGOVOBEZPXMY-SSDOTTSWSA-N
• INCHI: 1S/C10H18N2O3/c1-10(2,3)15-9(14)12-5-4-7(6-12)8(11)13/h7H,4-6H2,1-3H3,(H2,11,13)/t7-/m1/s1
• Isómeros SMILES: CC(C)(C)OC(=O)N1CC[C@H](C1)C(=O)N
• PubChem CID: 1515163

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidinecarboxamides
• Alternative Parents: Pyrrolidine carboxylic acids Carbamate esters Primary carboxylic acid amides Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Pyrrolidine-3-carboxamide - Carbamic acid ester - Carboxamide group - Carbonic acid derivative - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolidinecarboxamides. These are pyrrolidines in which the pyrrolidine rings is substituted at one or more positions by a carboxamide group. 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

Propiedades químicas y físicas

• Peso molecular: 214.260 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 214.132 Da
• Monoisotopic Mass: 214.132 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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