| Pubchem Sid | 488200230 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488200230 |
| Canonical Smiles | C1CC(NC1)C(=O)OCC2=CC=CC=C2.Cl |
| IUPAC Name | benzyl (2R)-pyrrolidine-2-carboxylate;hydrochloride |
| InChIKey | NEDMOHHWRPHBAL-RFVHGSKJSA-N |
| INCHI | 1S/C12H15NO2.ClH/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;/h1-3,5-6,11,13H,4,7-9H2;1H/t11-;/m1./s1 |
| Isomeric SMILES | C1C[C@@H](NC1)C(=O)OCC2=CC=CC=C2.Cl |
| Molecular Weight | 241.72 |
| Reaxy-Rn | 4161831 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4161831&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Alpha amino acid esters |
| Alternative Parents | Proline and derivatives Benzyloxycarbonyls Pyrrolidine carboxylic acids Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alpha-amino acid ester - Proline or derivatives - Benzyloxycarbonyl - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Pyrrolidine - Carboxylic acid ester - Secondary amine - Azacycle - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Organoheterocyclic compound - Hydrochloride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
| External Descriptors | Not available |
| Solubility | Soluble in Methanol |
|---|---|
| Specific Rotation[α] | 44° (C=1,MeOH) |
| Molecular Weight | 241.710 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 241.087 Da |
| Monoisotopic Mass | 241.087 Da |
| Topological Polar Surface Area | 38.300 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 212.000 |
| 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 | 2 |
D23261084