methyl (2S,4R)-4-benzyloxypyrrolidine-2-carboxylate;hydrochloride - ≥97% , CAS No.66831-17-2

CAS: 66831-17-2 Cat. No.: M636014 Molecular Weight: 271.74 PubChem CID: 53487120

GRADE & PURITY ≥97%

Synonyms

MFCD00798674 | H-Hyp(Bzl)-OMe.HCl | L-Proline,4-(phenylmethoxy)-,methyl ester,hydrochloride(1:1),(4R)- | SCHEMBL3053757 | AKOS025312470 | L-Proline, 4-(phenylmethoxy)-, methyl ester, hydrochloride (1:1), (4R)- | AS-38075 | O-BENZYL-L-TRANS-4-HYDROXYPROLIN

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

MFCD00798674 | H-Hyp(Bzl)-OMe.HCl | L-Proline, 4-(phenylmethoxy)-, methyl ester, hydrochloride(1:1), (4R)- | SCHEMBL3053757 | AKOS025312470 | L-Proline, 4-(phenylmethoxy)-, methyl ester, hydrochloride (1:1), (4R)- | AS-38075 | O-BENZYL-L-TRANS-4-HYDROXYPROLIN

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1CC(CN1)OCC2=CC=CC=C2.Cl
• IUPAC Name: methyl (2S,4R)-4-phenylmethoxypyrrolidine-2-carboxylate;hydrochloride
• InChIKey: DTGIEBXEDOSJQH-LYCTWNKOSA-N
• INCHI: 1S/C13H17NO3.ClH/c1-16-13(15)12-7-11(8-14-12)17-9-10-5-3-2-4-6-10;/h2-6,11-12,14H,7-9H2,1H3;1H/t11-,12+;/m1./s1
• Isomeric SMILES: COC(=O)[C@@H]1C[C@H](CN1)OCC2=CC=CC=C2.Cl
• Alternate CAS: 66831-17-2
• PubChem CID: 53487120
• Molecular Weight: 271.74

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 Benzylethers Pyrrolidine carboxylic acids Quaternary ammonium salts Methyl esters Monocarboxylic acids and derivatives Dialkylamines Dialkyl ethers Azacyclic compounds Organic oxides Organic chloride salts Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Proline or derivatives - Benzylether - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Pyrrolidine - Quaternary ammonium salt - Methyl ester - Carboxylic acid ester - Dialkyl ether - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic chloride salt - Carbonyl group - Organic salt - Organic cation - 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: 271.740 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 271.098 Da
• Monoisotopic Mass: 271.098 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 251.000
• 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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