| CAS Number | 201228-21-9 |
| Catalog Number | AG002DA6(AGN-PC-0QS04L) |
| Chemical Name | (3R,4R)-rel-Ethyl 1-benzyl-4-ethylpyrrolidine-3-carboxylate |
| IUPAC Name | ethyl (3R,4R)-1-benzyl-4-ethylpyrrolidine-3-carboxylate |
| InChI | InChI=1S/C16H23NO2/c1-3-14-11-17(10-13-8-6-5-7-9-13)12-15(14)16(18)19-4-2/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15-/m0/s1 |
| InChI Key | SSUNIEBHQGPUCV-GJZGRUSLSA-N |
| MDL Number | MFCD13191498 |
| Molecular Formula | C16H23NO2 |
| Molecular Weight | 261.3593 |
| SMILES | O=C([C@H]1CN(CC2=CC=CC=C2)C[C@@H]1CC)OCC |
| Synonyms | 201228-21-9,
(3R,4R)-rel-Ethyl 1-benzyl-4-ethylpyrrolidine-3-carboxylate,
Ethyl trans-1-benzyl-4-ethylpyrrolidine-3-carboxylate,
SCHEMBL1716910,
MFCD13191498,
ZINC78467463,
AK171092,
AS-52771,
CS-0049387,
trans-(3R,4R-Ethyl 1-benzyl-4-ethylpyrrolidine-3-carboxylate,
Trans-3-pyrrolidinecarboxylic acid, 4-ethyl-1-(phenylmethyl)-, ethyl ester,
trans-4-Ethyl-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid ethyl ester,
trans-3-Pyrrolidinecarboxylic acid, 4-ethyl-1-(phenylmethyl)-, ethyl ester,,
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| Complexity | 287 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 261.173g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 261.365g/mol |
| Monoisotopic Mass | 261.173g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 29.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
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