| CAS Number | 1158759-72-8 |
| Catalog Number | AG01DQL7 |
| Chemical Name | 1-(Tert-Butoxycarbonyl)-3-cyanopiperidine-3-carboxylic acid |
| IUPAC Name | 3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid |
| InChI | InChI=1S/C12H18N2O4/c1-11(2,3)18-10(17)14-6-4-5-12(7-13,8-14)9(15)16/h4-6,8H2,1-3H3,(H,15,16) |
| InChI Key | OYURTYFDXULIBT-UHFFFAOYSA-N |
| MDL Number | MFCD12406607 |
| Molecular Formula | C12H18N2O4 |
| Molecular Weight | 254.2823 |
| SMILES | CC(OC(N1CC(C(O)=O)(C#N)CCC1)=O)(C)C |
| Synonyms | 1-(tert-Butoxycarbonyl)-3-cyanopiperidine-3-carboxylic acid,
1158759-72-8,
|
| Complexity | 404 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 254.127g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 254.286g/mol |
| Monoisotopic Mass | 254.127g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 90.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
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