L-4-Hydroxy-proline benzyl ester hydrochloride - ≥98%(HPLC) , CAS No.62147-27-7

CAS: 62147-27-7 Cat. No.: S171222 Molecular Weight: 257.71 Beilstein Registry Number: 3728750 PubChem CID: 16212860

GRADE & PURITY ≥98%(HPLC)

Synonyms

(trans)-4-hydroxy-L-proline, phenylmethyl ester, hydrochloride | BENZYL (2S,4R)-4-HYDROXYPYRROLIDINE-2-CARBOXYLATE HYDROCHLORIDE | benzyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride | Benzyl (4R)-4-hydroxy-L-prolinate--hydrogen chloride (1/1)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(trans)-4-hydroxy-L-proline, phenylmethyl ester, hydrochloride | BENZYL (2S, 4R)-4-HYDROXYPYRROLIDINE-2-CARBOXYLATE HYDROCHLORIDE | benzyl (2S, 4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride | Benzyl (4R)-4-hydroxy-L-prolinate--hydrogen chloride (1/1)

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504768197
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768197
• Canonical Smiles: C1C(CNC1C(=O)OCC2=CC=CC=C2)O.Cl
• IUPAC Name: benzyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
• InChIKey: LVYXMDJSWLEZMP-DHXVBOOMSA-N
• INCHI: 1S/C12H15NO3.ClH/c14-10-6-11(13-7-10)12(15)16-8-9-4-2-1-3-5-9;/h1-5,10-11,13-14H,6-8H2;1H/t10-,11+;/m1./s1
• Isomeric SMILES: C1[C@H](CN[C@@H]1C(=O)OCC2=CC=CC=C2)O.Cl
• WGK Germany: 3
• PubChem CID: 16212860
• Molecular Weight: 257.71
• Beilstein: 3728750

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 Benzyloxycarbonyls Pyrrolidine carboxylic acids Secondary alcohols Carboxylic acid esters 1,2-aminoalcohols Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Proline or derivatives - Benzyloxycarbonyl - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Pyrrolidine - 1,2-aminoalcohol - Carboxylic acid ester - Secondary alcohol - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Organonitrogen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Hydrochloride - Amine - 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

• Sensitivity: Moisture sensitive
• Melt Point(°C): 162-165 °C
• Molecular Weight: 257.709 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 257.082 Da
• Monoisotopic Mass: 257.082 Da
• Topological Polar Surface Area: 58.600 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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