Dimethyl 1-benzylpyrrolidine-3,4-dicarboxylate - ≥95% , CAS No.607362-87-8

CAS: 607362-87-8 Cat. No.: D1329515 Peso molecular: 277.31

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1CN(CC1C(=O)OC)CC2=CC=CC=C2
• IUPAC Name: dimethyl 1-benzylpyrrolidine-3,4-dicarboxylate
• InChIKey: JSRVVUSBZJFOJO-UHFFFAOYSA-N
• INCHI: 1S/C15H19NO4/c1-19-14(17)12-9-16(10-13(12)15(18)20-2)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3
• Peso molecular: 277.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine carboxylic acids
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines N-alkylpyrrolidines Dicarboxylic acids and derivatives Methyl esters Trialkylamines Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Pyrrolidine carboxylic acid - Aralkylamine - Benzenoid - N-alkylpyrrolidine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Methyl ester - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolidine carboxylic acids. These are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 277.310 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 277.131 Da
• Monoisotopic Mass: 277.131 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 328.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1