Ethyl 1-methylpyrrolidine-3-carboxylate - ≥95% , CAS No.14398-95-9

CAS: 14398-95-9 Cat. No.: E181504 Peso molecular: 157.2

GRADE & PURITY ≥95%

Synonyms

AKOS010144929 | DTXSID80611370 | ETHYL 1-METHYLPYRROLIDINE-3-CARBOXYLATE | Ethyl1-Methylpyrrolidine-3-carboxylate | DHWKOWPDAGMVOD-UHFFFAOYSA-N | A884845 | SY005554 | FT-0763133 | SCHEMBL6995632 | AMY9220 | AB65422 | MFCD12198863 | 3-Pyrrolidinecarboxylic

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS010144929 | DTXSID80611370 | ETHYL 1-METHYLPYRROLIDINE-3-CARBOXYLATE | Ethyl1-Methylpyrrolidine-3-carboxylate | DHWKOWPDAGMVOD-UHFFFAOYSA-N | A884845 | SY005554 | FT-0763133 | SCHEMBL6995632 | AMY9220 | AB65422 | MFCD12198863 | 3-Pyrrolidinecarboxylic

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1CCN(C1)C
• IUPAC Name: ethyl 1-methylpyrrolidine-3-carboxylate
• InChIKey: DHWKOWPDAGMVOD-UHFFFAOYSA-N
• INCHI: 1S/C8H15NO2/c1-3-11-8(10)7-4-5-9(2)6-7/h7H,3-6H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1CCN(C1)C
• Peso molecular: 157.2
• Reaxy-Rn: 118239
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=118239&ln=

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: N-alkylpyrrolidines Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine carboxylic acid - N-alkylpyrrolidine - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aliphatic 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: 157.210 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 157.11 Da
• Monoisotopic Mass: 157.11 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 147.000
• 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