| CAS Number | 129297-52-5 |
| Catalog Number | AG000Z27 |
| Chemical Name | (S)-1-(4-Cyanophenyl)pyrrolidine-2-carboxylic acid |
| IUPAC Name | (2S)-1-(4-cyanophenyl)pyrrolidine-2-carboxylic acid |
| InChI | InChI=1S/C12H12N2O2/c13-8-9-3-5-10(6-4-9)14-7-1-2-11(14)12(15)16/h3-6,11H,1-2,7H2,(H,15,16)/t11-/m0/s1 |
| InChI Key | QXPDICRRGHNHKO-NSHDSACASA-N |
| MDL Number | MFCD09757500 |
| Molecular Formula | C12H12N2O2 |
| Molecular Weight | 216.2359 |
| SMILES | C(#N)C1=CC=C(C=C1)N1[C@@H](CCC1)C(=O)O |
| Synonyms | N-(4-Cyanophenyl)-L-proline,
129297-52-5,
1-(4-Cyanophenyl)-L-proline,
CTK4B6234,
DTXSID40651419,
L-Proline, 1-(4-cyanophenyl)-,
MFCD09757500,
ZINC19867206,
AKOS022180620,
AJ-75525,
C67201,
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| Complexity | 312 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 216.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 216.24g/mol |
| Monoisotopic Mass | 216.09g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 64.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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Certificate of Analysis
Lot Number