| CAS Number | 105632-52-8 |
| Catalog Number | AG01B93O(AGN-PC-0OV164) |
| Chemical Name | 1-tert-butyl 2-ethyl 5-formyl-1H-pyrrole-1,2-dicarboxylate |
| IUPAC Name | 1-O-tert-butyl 2-O-ethyl 5-formylpyrrole-1,2-dicarboxylate |
| InChI | InChI=1S/C13H17NO5/c1-5-18-11(16)10-7-6-9(8-15)14(10)12(17)19-13(2,3)4/h6-8H,5H2,1-4H3 |
| InChI Key | XOESFJYVBFHMSI-UHFFFAOYSA-N |
| MDL Number | MFCD00835613 |
| Molecular Formula | C13H17NO5 |
| Molecular Weight | 267.2778 |
| SMILES | CCOC(C1N(C(OC(C)(C)C)=O)C(C=O)=CC=1)=O |
| Synonyms | 1-tert-butyl 2-ethyl 5-formyl-1H-pyrrole-1,2-dicarboxylate,
105632-52-8,
AC1LGA83,
CTK6F6551,
ZINC332283,
AE-508/36399029,
1-O-tert-butyl 2-O-ethyl 5-formylpyrrole-1,2-dicarboxylate,
XOESFJYVBFHMSI-UHFFFAOYSA-N,
CID817931,
ZINC00332283,
|
| Complexity | 361 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 267.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 267.281g/mol |
| Monoisotopic Mass | 267.111g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 74.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number