1-tert-butyl 2-ethyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate - ≥97% , CAS No.1523530-40-6

CAS: 1523530-40-6 Cat. No.: T635646 Peso molecular: 279.28 PubChem CID: 74889458

GRADE & PURITY ≥97%

Synonyms

Ethyl (R)-1-Boc-4,4-difluoropyrrolidine-2-carboxylate | 1523530-40-6 | 1-tert-butyl 2-ethyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate | (R)-1-tert-Butyl 2-ethyl 4,4-difluoropyrrolidine-1,2-dicarboxylate | 1-O-tert-butyl 2-O-ethyl (2R)-4,4-difluoropyr

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Ethyl (R)-1-Boc-4, 4-difluoropyrrolidine-2-carboxylate | 1523530-40-6 | 1-tert-butyl 2-ethyl (2R)-4, 4-difluoropyrrolidine-1, 2-dicarboxylate | (R)-1-tert-Butyl 2-ethyl 4, 4-difluoropyrrolidine-1, 2-dicarboxylate | 1-O-tert-butyl 2-O-ethyl (2R)-4, 4-difluoropyr

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1CC(CN1C(=O)OC(C)(C)C)(F)F
• IUPAC Name: 1-O-tert-butyl 2-O-ethyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
• InChIKey: CMNMGOSQTYXYGN-MRVPVSSYSA-N
• INCHI: 1S/C12H19F2NO4/c1-5-18-9(16)8-6-12(13,14)7-15(8)10(17)19-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1
• Isómeros SMILES: CCOC(=O)[C@H]1CC(CN1C(=O)OC(C)(C)C)(F)F
• PubChem CID: 74889458
• Peso molecular: 279.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Proline and derivatives Pyrrolidine carboxylic acids Carbamate esters Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Proline or derivatives - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine - Carbamic acid ester - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 279.280 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 279.128 Da
• Monoisotopic Mass: 279.128 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 365.000
• 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