methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate hydrochloride - ≥97%

Cat. No.: M174543

GRADE & PURITY ≥97%

Synonyms

methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate hydrochloride | (S)-METHYL 4,4-DIFLUOROPYRROLIDINE-2-CARBOXYLATE HCL | (S)-methyl 4,4-difluoropyrrolidine-2-carboxylate hydrochloride | MFCD23106100 | Methyl (S)-4,4-difluoropyrrolidine-2-carboxylate hydro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

methyl (2S)-4, 4-difluoropyrrolidine-2-carboxylate hydrochloride | (S)-METHYL 4, 4-DIFLUOROPYRROLIDINE-2-CARBOXYLATE HCL | (S)-methyl 4, 4-difluoropyrrolidine-2-carboxylate hydrochloride | MFCD23106100 | Methyl (S)-4, 4-difluoropyrrolidine-2-carboxylate hydro

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1CC(CN1)(F)F.Cl
• IUPAC Name: methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate;hydrochloride
• InChIKey: XGOHSFOAFOLNFY-WCCKRBBISA-N
• INCHI: 1S/C6H9F2NO2.ClH/c1-11-5(10)4-2-6(7,8)3-9-4;/h4,9H,2-3H2,1H3;1H/t4-;/m0./s1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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 Methyl esters Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrochlorides 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 - Methyl ester - Carboxylic acid ester - Organoheterocyclic compound - Azacycle - Secondary amine - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Hydrochloride - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Amine - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aliphatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 201.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 201.037 Da
• Monoisotopic Mass: 201.037 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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: 2

XLogP3