| CAS Number | 1334485-82-3 |
| Catalog Number | AG01B4WS |
| Chemical Name | 1-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}-5-methyl-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylic acid |
| InChI | InChI=1S/C13H20N4O4/c1-8-10(11(18)19)14-15-17(8)9-5-6-16(7-9)12(20)21-13(2,3)4/h9H,5-7H2,1-4H3,(H,18,19) |
| InChI Key | RVEVJAYHNKNERC-UHFFFAOYSA-N |
| MDL Number | MFCD20232463 |
| Molecular Formula | C13H20N4O4 |
| Molecular Weight | 296.3223 |
| SMILES | CC1N(C2CN(C(OC(C)(C)C)=O)CC2)N=NC=1C(O)=O |
| Synonyms | 1334485-82-3,
1-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}-5-methyl-1H-1,2,3-triazole-4-carboxylic acid,
AKOS033936267,
Z2521981241,
|
| Complexity | 423 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 296.148g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 296.327g/mol |
| Monoisotopic Mass | 296.148g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 97.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
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