Methyl 1-(4-methoxybenzyl)-5-oxopyrrolidine-3-carboxylate - ≥95% , CAS No.149505-71-5

CAS: 149505-71-5 Cat. No.: M692411 Peso molecular: 263.28 PubChem CID: 4093874

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)CN2CC(CC2=O)C(=O)OC
• IUPAC Name: methyl 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
• InChIKey: YNIPPRDEXJUZDV-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO4/c1-18-12-5-3-10(4-6-12)8-15-9-11(7-13(15)16)14(17)19-2/h3-6,11H,7-9H2,1-2H3
• Isómeros SMILES: COC1=CC=C(C=C1)CN2CC(CC2=O)C(=O)OC
• PubChem CID: 4093874
• Peso molecular: 263.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Pyrrolidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxoprolines
• Alternative Parents: Pyrrolidine carboxylic acids Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Methyl esters Lactams Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Oxoproline - Phenol ether - Pyrrolidine carboxylic acid - Methoxybenzene - Pyrrolidine carboxylic acid or derivatives - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - 2-pyrrolidone - N-alkylpyrrolidine - Methyl ester - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactam - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oxoprolines. These are compounds containing an oxoproline moiety, which consists of a pyrrolidine ring bearing a carboxylic acid group at the ring position 2, and a ketone group.
• 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: 263.290 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 263.116 Da
• Monoisotopic Mass: 263.116 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 336.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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