N-Boc-cis-4-hydroxy-L-proline methyl ester - ≥97% , CAS No.102195-79-9

CAS: 102195-79-9 Cat. No.: B124080 Molecular Weight: 245.27 Beilstein Registry Number: 4692611 EC Number: 627-146-3

GRADE & PURITY ≥97%

Synonyms

(2S,4S)-4-Hydroxypyrrolidine-1,2-dicarboxylic Acid 1-tert-Butyl 2-Methyl Ester | MZMNEDXVUJLQAF-YUMQZZPRSA-N | 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate | AM808131 | TsOH hydrate | cis-1-tert-Butyl2-methyl4-hydroxypyrrolidin

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(2S, 4S)-4-Hydroxypyrrolidine-1, 2-dicarboxylic Acid 1-tert-Butyl 2-Methyl Ester | MZMNEDXVUJLQAF-YUMQZZPRSA-N | 1-O-tert-butyl 2-O-methyl (2S, 4S)-4-hydroxypyrrolidine-1, 2-dicarboxylate | AM808131 | TsOH hydrate | cis-1-tert-Butyl2-methyl4-hydroxypyrrolidin

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

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: CC(C)(C)OC(=O)N1CC(CC1C(=O)OC)O
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
• InChIKey: MZMNEDXVUJLQAF-YUMQZZPRSA-N
• INCHI: 1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4/h7-8,13H,5-6H2,1-4H3/t7-,8-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(=O)OC)O
• WGK Germany: 2
• Molecular Weight: 245.27
• Beilstein: 4692611
• Reaxy-Rn: 11460929
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11460929&ln=

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 Methyl esters Carbamate esters Secondary alcohols Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Proline or derivatives - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine - Methyl ester - Carbamic acid ester - Carboxylic acid ester - Secondary alcohol - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Alcohol - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aliphatic 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

• Solubility: Insoluble in water.
• Sensitivity: Moisture sensitive
• Specific Rotation[α]: -62.0 to-66.0 deg(C=1、MeOH)
• Melt Point(°C): 83°C
• Molecular Weight: 245.270 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 245.126 Da
• Monoisotopic Mass: 245.126 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 309.000
• 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: 1