1-tert-butyl 2-methyl (2R,4R)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate - ≥97% , CAS No.1638744-99-6

CAS: 1638744-99-6 Cat. No.: T630001 Molecular Weight: 259.3 PubChem CID: 126970242

GRADE & PURITY ≥97%

Synonyms

1638744-99-6 | 1-tert-Butyl 2-methyl (2R,4R)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate | 1-tert-butyl2-methyl(2R,4R)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate | 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate | 2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1638744-99-6 | 1-tert-Butyl 2-methyl (2R, 4R)-4-(hydroxymethyl)pyrrolidine-1, 2-dicarboxylate | 1-tert-butyl2-methyl(2R, 4R)-4-(hydroxymethyl)pyrrolidine-1, 2-dicarboxylate | 1-O-tert-butyl 2-O-methyl (2R, 4R)-4-(hydroxymethyl)pyrrolidine-1, 2-dicarboxylate | 2

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC(CC1C(=O)OC)CO
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2R,4R)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
• InChIKey: CABWKOSZCAHYJE-RKDXNWHRSA-N
• INCHI: 1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-8(7-14)5-9(13)10(15)17-4/h8-9,14H,5-7H2,1-4H3/t8-,9-/m1/s1
• PubChem CID: 126970242
• Molecular Weight: 259.3

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 Fatty acid esters Methyl esters Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Alcohols and polyols
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid ester - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Fatty acid ester - Fatty acyl - Methyl ester - Carbamic acid ester - Pyrrolidine - Carbonic acid derivative - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Alcohol - 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

• Molecular Weight: 259.300 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 259.142 Da
• Monoisotopic Mass: 259.142 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 323.000
• 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