≥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.
| Canonical Smiles | CC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)C2=CC=CC(=C2)C#N |
|---|---|
| IUPAC Name | (3R,4S)-4-(3-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid |
| InChIKey | ZHFKFVXDOBTIEP-KGLIPLIRSA-N |
| INCHI | 1S/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13(14(10-19)15(20)21)12-6-4-5-11(7-12)8-18/h4-7,13-14H,9-10H2,1-3H3,(H,20,21)/t13-,14+/m1/s1 |
| Isomeric SMILES | CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)C(=O)O)C2=CC=CC(=C2)C#N |
| PubChem CID | 46839592 |
| Molecular Weight | 316.35 |
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 | Pyrrolidine carboxylic acids Benzonitriles Pyrroles Carbamate esters Tertiary amines Amino acids Nitriles Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-phenylpyrrolidine - Benzonitrile - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Pyrrole - Amino acid or derivatives - Tertiary amine - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Cyanide - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - 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 | 316.350 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 316.142 Da |
| Monoisotopic Mass | 316.142 Da |
| Topological Polar Surface Area | 90.600 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 516.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
