Tert-butyl 3-(2-hydroxyethoxy)pyrrolidine-1-carboxylate - ≥95% , CAS No.1353982-63-4

CAS: 1353982-63-4 Cat. No.: T1009270 Peso molecular: 231.292 PubChem CID: 66563813

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)OCCO
• IUPAC Name: tert-butyl 3-(2-hydroxyethoxy)pyrrolidine-1-carboxylate
• InChIKey: RZOWYKKYZXAZAE-UHFFFAOYSA-N
• INCHI: 1S/C11H21NO4/c1-11(2,3)16-10(14)12-5-4-9(8-12)15-7-6-13/h9,13H,4-8H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC(C1)OCCO
• PubChem CID: 66563813
• Peso molecular: 231.292

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: Pyrrolidine carboxylic acids
• Alternative Parents: Carbamate esters Tertiary amines Dialkyl ethers Azacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Carbamic acid ester - Tertiary amine - Dialkyl ether - Ether - Azacycle - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Carbonyl group - Organic oxide - Amine - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 231.290 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 231.147 Da
• Monoisotopic Mass: 231.147 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 237.000
• 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