| CAS Number | 1422948-25-1 |
| Catalog Number | AG00HWFS(AGN-PC-0WG48D) |
| Chemical Name | Trans-4-Phenyl-1-(Pyridin-2-Ylmethyl)Pyrrolidine-3-Carboxylic Acid |
| IUPAC Name | (3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid |
| InChI | InChI=1S/C17H18N2O2/c20-17(21)16-12-19(10-14-8-4-5-9-18-14)11-15(16)13-6-2-1-3-7-13/h1-9,15-16H,10-12H2,(H,20,21)/t15-,16+/m0/s1 |
| InChI Key | ODRRVZPMIQRONE-JKSUJKDBSA-N |
| MDL Number | MFCD29917042 |
| Molecular Formula | C17H18N2O2 |
| Molecular Weight | 282.3370 |
| SMILES | OC(=O)[C@@H]1CN(Cc2ccccn2)C[C@H]1c1ccccc1 |
| Synonyms | trans-4-Phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid,
1422948-25-1,
MFCD29917042,
ZINC91644958,
MCULE-1195931925,
CS-0037293,
(3S*,4R*)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid,
(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid,
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| Complexity | 355 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 282.137g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 282.343g/mol |
| Monoisotopic Mass | 282.137g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 53.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.5 |
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Certificate of Analysis
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