Ethyl 1-benzylpyrrolidine-3-carboxylate - ≥97% , CAS No.5747-92-2

CAS: 5747-92-2 Cat. No.: E133505 Molecular Weight: 233.31 EC Number: 804-148-4

GRADE & PURITY ≥97%

Synonyms

FT-0635833 | EN300-73332 | 1-benzyl-pyrrolidine-3-carboxylic acid ethyl ester | 1-benzylpyrrolidine-3-carboxylic acid ethyl ester | N-BENZYL-3-ETHOXYCARBONYLPYRROLIDINE | AB17393 | 1-benzyl-3-carboethoxypyrrolidine | Ethyl 1-benzyl-pyrrolidine-3-carboxyla

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0635833 | EN300-73332 | 1-benzyl-pyrrolidine-3-carboxylic acid ethyl ester | 1-benzylpyrrolidine-3-carboxylic acid ethyl ester | N-BENZYL-3-ETHOXYCARBONYLPYRROLIDINE | AB17393 | 1-benzyl-3-carboethoxypyrrolidine | Ethyl 1-benzyl-pyrrolidine-3-carboxyla

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197628
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197628
• Canonical Smiles: CCOC(=O)C1CCN(C1)CC2=CC=CC=C2
• IUPAC Name: ethyl 1-benzylpyrrolidine-3-carboxylate
• InChIKey: CYPXEPWPTXKUPL-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO2/c1-2-17-14(16)13-8-9-15(11-13)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
• Isomeric SMILES: CCOC(=O)C1CCN(C1)CC2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 233.31
• Reaxy-Rn: 398388
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=398388&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine carboxylic acids
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines 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: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Pyrrolidine carboxylic acid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Amine - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 233.310 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 233.142 Da
• Monoisotopic Mass: 233.142 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 249.000
• 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