| CAS Number | 864076-03-9 |
| Catalog Number | AG019EW1(AGN-PC-0V4Y7X) |
| Chemical Name | 4-(4-(tert-Butoxycarbonylamino)phenyl)-1-methyl-1h-pyrrole-2-carboxylic acid |
| IUPAC Name | 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylic acid |
| InChI | InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)18-13-7-5-11(6-8-13)12-9-14(15(20)21)19(4)10-12/h5-10H,1-4H3,(H,18,22)(H,20,21) |
| InChI Key | GIFDVQUOPKITFR-UHFFFAOYSA-N |
| MDL Number | MFCD26744079 |
| Molecular Formula | C17H20N2O4 |
| Molecular Weight | 316.3517 |
| SMILES | Cn1cc(cc1C(O)=O)-c1ccc(NC(=O)OC(C)(C)C)cc1 |
| Synonyms | 864076-03-9,
4-(4-(Tert-Butoxycarbonylamino)Phenyl)-1-Methyl-1H-Pyrrole-2-Carboxylic Acid,
1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylic acid,
4-(4-((tert-Butoxycarbonyl)amino)phenyl)-1-methyl-1H-pyrrole-2-carboxylic acid,
SCHEMBL2029815,
GIFDVQUOPKITFR-UHFFFAOYSA-N,
MFCD26744079,
CS-0037246,
4-(4-(t-Butoxycarbonylamino)phenyl)-1-methyl-1H-pyrrole-2-carboxylic acid,
1-Methyl-4-[4-[(tert-butyloxycarbonyl)amino]phenyl]-1H-pyrrole-2-carboxylic acid,
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| Complexity | 438 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 316.142g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 316.357g/mol |
| Monoisotopic Mass | 316.142g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 80.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
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