| CAS Number | 120642-87-7 |
| Catalog Number | AG01BH2K(AGN-PC-0PEYLG) |
| Chemical Name | tert-Butyl n-[4-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)phenyl]carbamate |
| IUPAC Name | tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate |
| InChI | InChI=1S/C15H16N2O4/c1-15(2,3)21-14(20)16-10-4-6-11(7-5-10)17-12(18)8-9-13(17)19/h4-9H,1-3H3,(H,16,20) |
| InChI Key | ROQJPFYWZIVRPD-UHFFFAOYSA-N |
| MDL Number | MFCD08447298 |
| Molecular Formula | C15H16N2O4 |
| Molecular Weight | 288.2985 |
| SMILES | CC(OC(NC1=CC=C(N2C(=O)C=CC2=O)C=C1)=O)(C)C |
| Synonyms | tert-butyl N-[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]carbamate,
120642-87-7,
ZINC216637873,
[4-(2,5-Dioxo-3-pyrroline-1-yl)phenyl]carbamic acid tert-butyl ester,
|
| Complexity | 453 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 288.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 288.303g/mol |
| Monoisotopic Mass | 288.111g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 75.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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