methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate hydrochloride - ≥98% , CAS No.93967-76-1

CAS: 93967-76-1 Cat. No.: M958188 Molecular Weight: 257.72 EC Number: 972-408-5 PubChem CID: 45075583

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1CC(CN1)OC2=CC=CC=C2.Cl
• IUPAC Name: methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate;hydrochloride
• InChIKey: DRULTGGYJWUCKF-ACMTZBLWSA-N
• INCHI: 1S/C12H15NO3.ClH/c1-15-12(14)11-7-10(8-13-11)16-9-5-3-2-4-6-9;/h2-6,10-11,13H,7-8H2,1H3;1H/t10-,11-;/m0./s1
• Isomeric SMILES: COC(=O)[C@@H]1C[C@@H](CN1)OC2=CC=CC=C2.Cl
• PubChem CID: 45075583
• Molecular Weight: 257.72

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 Phenoxy compounds Phenol ethers Alkyl aryl ethers Methyl esters Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Proline or derivatives - Phenoxy compound - Phenol ether - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Methyl ester - Pyrrolidine - Carboxylic acid ester - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Hydrochloride - Organic oxide - Carbonyl group - Aromatic 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: 257.709 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 257.082 Da
• Monoisotopic Mass: 257.082 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 238.000
• 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

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