| CAS Number | 1823259-06-8 |
| Catalog Number | AG01B540 |
| Chemical Name | 3-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}prop-2-ynoic acid |
| IUPAC Name | 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-ynoic acid |
| InChI | InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-8-4-5-10(9-14)6-7-11(15)16/h10H,4-5,8-9H2,1-3H3,(H,15,16) |
| InChI Key | IAUQBQSYFPWKDG-UHFFFAOYSA-N |
| MDL Number | MFCD27998150 |
| Molecular Formula | C13H19NO4 |
| Molecular Weight | 253.2943 |
| SMILES | CC(OC(N1CC(C#CC(O)=O)CCC1)=O)(C)C |
| Synonyms | 3-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}prop-2-ynoic acid,
1823259-06-8,
3-(1-(tert-butoxycarbonyl)piperidin-3-yl)propiolic acid,
AKOS033934008,
CS-0088502,
Z2512942887,
|
| Complexity | 396 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.131g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 253.298g/mol |
| Monoisotopic Mass | 253.131g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 66.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number