≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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.
| Canonical Smiles | CC(C)(C)OC(=O)N1CCC(C1)C2=CC=CC=C2C(=O)O |
|---|---|
| IUPAC Name | 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid |
| InChIKey | KNEBKWUFRVXIRI-UHFFFAOYSA-N |
| INCHI | 1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-8-11(10-17)12-6-4-5-7-13(12)14(18)19/h4-7,11H,8-10H2,1-3H3,(H,18,19) |
| Isomeric SMILES | CC(C)(C)OC(=O)N1CCC(C1)C2=CC=CC=C2C(=O)O |
| Molecular Weight | 291.34 |
| Reaxy-Rn | 23511984 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23511984&ln= |
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 |
| Class | Pyrrolidines |
| Subclass | Phenylpyrrolidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrrolidines |
| Alternative Parents | Benzoic acids Pyrrolidine carboxylic acids Benzoyl derivatives Pyrroles Carbamate esters Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-phenylpyrrolidine - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Monocyclic benzene moiety - Benzenoid - Pyrrole - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | 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 |
| Molecular Weight | 291.340 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 291.147 Da |
| Monoisotopic Mass | 291.147 Da |
| Topological Polar Surface Area | 66.800 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 402.000 |
| 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 |
