cis-3-hydroxypyrrolidine-2-carboxylic acid; trifluoroacetic acid - ≥97% , CAS No.1788041-58-6

CAS: 1788041-58-6 Cat. No.: C175059 Molecular Weight: 245.154 EC Number: 968-966-4 PubChem CID: 91825861

GRADE & PURITY ≥97%

Synonyms

(2R,3S)-3-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid | (2R,3S)-3-Hydroxypyrrolidine-2-carboxylic acid; trifluoroacetic acid | AKOS025289608 | cis-3-hydroxypyrrolidine-2-carboxylic acid; trifluoroacetic acid | AS-52276 | (2R,3S)-2-Carb

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(2R, 3S)-3-hydroxypyrrolidine-2-carboxylic acid;2, 2, 2-trifluoroacetic acid | (2R, 3S)-3-Hydroxypyrrolidine-2-carboxylic acid; trifluoroacetic acid | AKOS025289608 | cis-3-hydroxypyrrolidine-2-carboxylic acid; trifluoroacetic acid | AS-52276 | (2R, 3S)-2-Carb

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CNC(C1O)C(=O)O.C(=O)(C(F)(F)F)O
• IUPAC Name: (2R,3S)-3-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• InChIKey: JPFWVYBLNMYLMA-RFKZQXLXSA-N
• INCHI: 1S/C5H9NO3.C2HF3O2/c7-3-1-2-6-4(3)5(8)9;3-2(4,5)1(6)7/h3-4,6-7H,1-2H2,(H,8,9);(H,6,7)/t3-,4+;/m0./s1
• Isomeric SMILES: C1CN[C@H]([C@H]1O)C(=O)O.C(=O)(C(F)(F)F)O
• PubChem CID: 91825861
• Molecular Weight: 245.154

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 Proline and derivatives

• 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: Proline and derivatives
• Alternative Parents: D-alpha-amino acids Pyrrolidine carboxylic acids Beta hydroxy acids and derivatives Alpha-halocarboxylic acids Secondary alcohols Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Proline or derivatives - Alpha-amino acid - D-alpha-amino acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Beta-hydroxy acid - Hydroxy acid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Pyrrolidine - Amino acid - Secondary alcohol - Carboxylic acid - Secondary aliphatic amine - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Secondary amine - Alkyl halide - Alkyl fluoride - Alcohol - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 245.150 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 1
• Exact Mass: 245.051 Da
• Monoisotopic Mass: 245.051 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 209.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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