(4R,5R)-3-tert-Butyl 4-methyl 2,2,5-trimethyloxazolidine-3,4-dicarboxylate - ≥95% , CAS No.1393440-06-6

CAS: 1393440-06-6 Cat. No.: R190814 Molecular Weight: 273.33 PubChem CID: 39871801

GRADE & PURITY ≥95%

Synonyms

1393440-06-6|(4R,5R)-3-tert-Butyl 4-methyl 2,2,5-trimethyloxazolidine-3,4-dicarboxylate|3-O-tert-butyl 4-O-methyl (4R,5R)-2,2,5-trimethyl-1,3-oxazolidine-3,4-dicarboxylate|3-tert-Butyl 4-methyl (4R,5R)-2,2,5-trimethyl-1,3-oxazolidine-3,4-dicarboxylate|SCH

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1393440-06-6 | (4R, 5R)-3-tert-Butyl 4-methyl 2, 2, 5-trimethyloxazolidine-3, 4-dicarboxylate | 3-O-tert-butyl 4-O-methyl (4R, 5R)-2, 2, 5-trimethyl-1, 3-oxazolidine-3, 4-dicarboxylate | 3-tert-Butyl 4-methyl (4R, 5R)-2, 2, 5-trimethyl-1, 3-oxazolidine-3, 4-dicarboxylate | SCH

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1C(N(C(O1)(C)C)C(=O)OC(C)(C)C)C(=O)OC
• IUPAC Name: 3-O-tert-butyl 4-O-methyl (4R,5R)-2,2,5-trimethyl-1,3-oxazolidine-3,4-dicarboxylate
• InChIKey: FRSJJRXFHYGDSO-RKDXNWHRSA-N
• INCHI: 1S/C13H23NO5/c1-8-9(10(15)17-7)14(13(5,6)18-8)11(16)19-12(2,3)4/h8-9H,1-7H3/t8-,9-/m1/s1
• Isomeric SMILES: C[C@@H]1[C@@H](N(C(O1)(C)C)C(=O)OC(C)(C)C)C(=O)OC
• PubChem CID: 39871801
• Molecular Weight: 273.33

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: Oxazolidines Methyl esters Carbamate esters Tertiary amines Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Oxazolidine - Carbamic acid ester - Methyl ester - Carboxylic acid ester - Tertiary amine - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - 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: 273.330 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 273.158 Da
• Monoisotopic Mass: 273.158 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 372.000
• 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