| Pubchem Sid | 504764402 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504764402 |
| Canonical Smiles | C1CC(N(C1)C(=O)OCC2=CC=CC=C2)C(=O)N |
| IUPAC Name | benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate |
| InChIKey | ZCGHEBMEQXMRQL-NSHDSACASA-N |
| INCHI | 1S/C13H16N2O3/c14-12(16)11-7-4-8-15(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,14,16)/t11-/m0/s1 |
| Isomeric SMILES | C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C(=O)N |
| WGK Germany | 3 |
| PubChem CID | 6950961 |
| Molecular Weight | 248.28 |
| Reaxy-Rn | 88577 |
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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 Benzyloxycarbonyls Pyrrolidinecarboxamides Pyrrolidine carboxylic acids Carbamate esters Primary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Proline or derivatives - Alpha-amino acid amide - Benzyloxycarbonyl - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Pyrrolidine - Carboxamide group - Primary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - 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 |
| Solubility | Soluble in Methanol |
|---|---|
| Sensitivity | Heat Sensitive |
| Specific Rotation[α] | -97° (C=0.5,CHCl3) |
| Melt Point(°C) | 92 °C |
| Molecular Weight | 248.280 g/mol |
| XLogP3 | 0.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 248.116 Da |
| Monoisotopic Mass | 248.116 Da |
| Topological Polar Surface Area | 72.600 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 313.000 |
| 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 |
H1802039