| CAS Number | 2031242-53-0 |
| Catalog Number | AG01B7BI |
| Chemical Name | Rac-tert-butyl (3R,4S)-3-ethynyl-4-methoxypyrrolidine-1-carboxylate |
| IUPAC Name | tert-butyl (3S,4S)-3-ethynyl-4-methoxypyrrolidine-1-carboxylate |
| InChI | InChI=1S/C12H19NO3/c1-6-9-7-13(8-10(9)15-5)11(14)16-12(2,3)4/h1,9-10H,7-8H2,2-5H3/t9-,10+/m0/s1 |
| InChI Key | BTOZKYFVHAHDEX-VHSXEESVSA-N |
| MDL Number | MFCD30347899 |
| Molecular Formula | C12H19NO3 |
| Molecular Weight | 225.2842 |
| SMILES | CO[C@H]1[C@H](C#C)CN(C(OC(C)(C)C)=O)C1 |
| Synonyms | 2031242-53-0,
rac-tert-butyl (3R,4S)-3-ethynyl-4-methoxypyrrolidine-1-carboxylate, trans,
|
| Complexity | 310 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 225.136g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 225.288g/mol |
| Monoisotopic Mass | 225.136g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 38.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
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