(R)-2-(3-Fluorophenyl)pyrrolidine L-tartrate - ≥98% , CAS No.1391463-17-4

CAS: 1391463-17-4 Cat. No.: R1345335 Molecular Weight: 315.29

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C[C@@H](NC1)C2=CC(=CC=C2)F.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
• IUPAC Name: (2R,3R)-2,3-dihydroxybutanedioic acid;(2R)-2-(3-fluorophenyl)pyrrolidine
• InChIKey: LPQAIJHTOIUGNX-PRCBPEIBSA-N
• INCHI: 1S/C10H12FN.C4H6O6/c11-9-4-1-3-8(7-9)10-5-2-6-12-10;5-1(3(7)8)2(6)4(9)10/h1,3-4,7,10,12H,2,5-6H2;1-2,5-6H,(H,7,8)(H,9,10)/t10-;1-,2-/m11/s1
• Molecular Weight: 315.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Sugar acids and derivatives Short-chain hydroxy acids and derivatives Aralkylamines Beta hydroxy acids and derivatives Fluorobenzenes Alpha hydroxy acids and derivatives Aryl fluorides Dicarboxylic acids and derivatives Fatty acids and conjugates Monosaccharides Pyrroles Secondary alcohols 1,2-diols Dialkylamines Carboxylic acids Azacyclic compounds Carbonyl compounds Organofluorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: 2-phenylpyrrolidine - Beta-hydroxy acid - Halobenzene - Short-chain hydroxy acid - Sugar acid - Aralkylamine - Fluorobenzene - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Monosaccharide - Fatty acid - Hydroxy acid - Aryl halide - Aryl fluoride - Alpha-hydroxy acid - Pyrrole - 1,2-diol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organohalogen compound - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. 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

Chemical and Physical Properties

• Molecular Weight: 315.290 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 315.112 Da
• Monoisotopic Mass: 315.112 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 283.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

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