| CAS Number | 1392211-27-6 |
| Catalog Number | AG001AIN |
| Chemical Name | 3-Pyrrolidinecarboxylic acid, 4-(4-methoxyphenyl)-, hydrochloride (1:1), (3R,4S)-rel- |
| IUPAC Name | (3S,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride |
| InChI | InChI=1S/C12H15NO3.ClH/c1-16-9-4-2-8(3-5-9)10-6-13-7-11(10)12(14)15;/h2-5,10-11,13H,6-7H2,1H3,(H,14,15);1H/t10-,11+;/m0./s1 |
| InChI Key | XNGVHGXCWZSSEN-VZXYPILPSA-N |
| MDL Number | MFCD06659303 |
| Molecular Formula | C12H16ClNO3 |
| Molecular Weight | 257.7133 |
| SMILES | Cl.COC1=CC=C(C=C1)[C@H]1[C@@H](CNC1)C(=O)O |
| Synonyms | (3S,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride,
1049978-93-9,
trans-4-(4-Methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride,
1049735-52-5,
AC1MC6G4,
ANW-46831,
MFCD06659303,
AKOS022177761,
RTC-065668,
TC-065668,
ST24031930,
Z2216220560,
trans-4-(4-Methoxyphenyl)pyrrolidine-3-carboxylic acid HCl,
(+/-)-trans-4-(4-Methoxy-phenyl)-pyrrolidine-3-carboxylic acid-HCl,
1392211-27-6,
CID2762173,
(3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic Acid Hydrochloride,
|
| Complexity | 249 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.082g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.714g/mol |
| Monoisotopic Mass | 257.082g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 58.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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