| Canonical Smiles | C1C[C@H](NC1)C(=O)NC2=CC=C(C=C2)Cl |
|---|---|
| IUPAC Name | (2S)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide |
| InChIKey | PUINEBBHYSHKBF-JTQLQIEISA-N |
| INCHI | 1S/C11H13ClN2O/c12-8-3-5-9(6-4-8)14-11(15)10-2-1-7-13-10/h3-6,10,13H,1-2,7H2,(H,14,15)/t10-/m0/s1 |
| Molecular Weight | 224.680 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Proline and derivatives |
| Alternative Parents | Alpha amino acid amides Anilides Pyrrolidinecarboxamides N-arylamides Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Proline or derivatives - Alpha-amino acid amide - Anilide - N-arylamide - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyrrolidine - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Secondary aliphatic amine - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
| External Descriptors | Not available |
| Molecular Weight | 224.680 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 224.072 Da |
| Monoisotopic Mass | 224.072 Da |
| Topological Polar Surface Area | 41.100 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 227.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
