≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| ALogP | 1.5 |
|---|
| Sonrisas canónicas | COC(=O)C1=CC=C(C=C1)C2CCNC2 |
|---|---|
| IUPAC Name | methyl 4-pyrrolidin-3-ylbenzoate |
| InChIKey | JIBSJYGJWVQJIM-UHFFFAOYSA-N |
| INCHI | 1S/C12H15NO2/c1-15-12(14)10-4-2-9(3-5-10)11-6-7-13-8-11/h2-5,11,13H,6-8H2,1H3 |
| Isómeros SMILES | COC(=O)C1=CC=C(C=C1)C2CCNC2 |
| PubChem CID | 22077123 |
| Peso molecular | 205.25 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Pyrrolidines |
| Subclass | Phenylpyrrolidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrrolidines |
| Alternative Parents | Benzoic acid esters Benzoyl derivatives Aralkylamines Pyrroles Methyl esters Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-phenylpyrrolidine - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Methyl ester - Pyrrole - Carboxylic acid ester - Amino acid or derivatives - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. |
| External Descriptors | Not available |
| Peso molecular | 205.250 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 205.11 Da |
| Monoisotopic Mass | 205.11 Da |
| Topological Polar Surface Area | 38.300 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 222.000 |
| 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 |
