(S)-1-Benzyl 2-methyl 4-oxopyrrolidine-1,2-dicarboxylate - ≥95% , CAS No.16217-15-5

CAS: 16217-15-5 Cat. No.: S587514 Peso molecular: 277.27 PubChem CID: 11594288

GRADE & PURITY ≥95%

Synonyms

(S)-1-Benzyl2-methyl4-oxopyrrolidine-1,2-dicarboxylate | Methyl (S)-1-CBZ-4-oxo-2-pyrrolidine carboxylate | 1-benzyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate | EN300-7421474 | AKOS015995268 | DTXSID50469163 | STK392438 | (s)-L-benzyl-2-methyl-4-ox

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

(S)-1-Benzyl2-methyl4-oxopyrrolidine-1, 2-dicarboxylate | Methyl (S)-1-CBZ-4-oxo-2-pyrrolidine carboxylate | 1-benzyl 2-methyl (2S)-4-oxopyrrolidine-1, 2-dicarboxylate | EN300-7421474 | AKOS015995268 | DTXSID50469163 | STK392438 | (s)-L-benzyl-2-methyl-4-ox

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1CC(=O)CN1C(=O)OCC2=CC=CC=C2
• IUPAC Name: 1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
• InChIKey: XRFKZAWVKVORNI-LBPRGKRZSA-N
• INCHI: 1S/C14H15NO5/c1-19-13(17)12-7-11(16)8-15(12)14(18)20-9-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3/t12-/m0/s1
• Isómeros SMILES: COC(=O)[C@@H]1CC(=O)CN1C(=O)OCC2=CC=CC=C2
• PubChem CID: 11594288
• Peso molecular: 277.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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 Benzyloxycarbonyls Pyrrolidine carboxylic acids Oxoprolines Pyrrolidine-3-ones Methyl esters Carbamate esters Cyclic ketones Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Proline or derivatives - Benzyloxycarbonyl - Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Pyrrolidone - 3-pyrrolidone - Pyrrolidine - Methyl ester - Carbamic acid ester - Ketone - Carboxylic acid ester - Cyclic ketone - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 277.270 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 277.095 Da
• Monoisotopic Mass: 277.095 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 389.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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