Boc-4-hydroxy-5-oxo-L-proline methyl ester , CAS No.367966-41-4

CAS: 367966-41-4 Cat. No.: B1243476 Summenformel: C₁₁H₁₇NO₆ Molekulargewicht: 259.26 PubChem CID: 56924395

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

CC(C)(C)OC(=O)N1C(CC(C1=O)O)C(=O)OC

IUPAC Name

1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate

InChIKey

MTLIHXONXHCHHY-PKPIPKONSA-N

INCHI

1S/C11H17NO6/c1-11(2,3)18-10(16)12-6(9(15)17-4)5-7(13)8(12)14/h6-7,13H,5H2,1-4H3/t6-,7?/m0/s1

Isomere SMILES

CC(C)(C)OC(=O)N1[C@@H](CC(C1=O)O)C(=O)OC

PubChem CID

56924395

Molekulargewicht

259.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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 Oxoprolines Pyrrolidine-2-ones Methyl esters Dicarboximides Carbamate esters Tertiary amines Secondary alcohols Lactams Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Proline or derivatives - Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidone - 2-pyrrolidone - Dicarboximide - Pyrrolidine - Methyl ester - Carbamic acid ester - Carboxylic acid ester - Lactam - Tertiary amine - Secondary alcohol - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 259.260 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 259.106 Da
• Monoisotopic Mass: 259.106 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 372.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1