tert-butyl 1H-imidazole-1-carboxylate
PubChem CID: 521262
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| Compound Synonyms | N-Boc-imidazole, 49761-82-2, tert-Butyl 1H-imidazole-1-carboxylate, N-tert-Butoxycarbonylimidazole, tert-butyl imidazole-1-carboxylate, 1-(tert-Butoxycarbonyl)imidazole, 1H-Imidazole-1-carboxylic acid, 1,1-dimethylethyl ester, EINECS 256-475-1, MFCD00014497, DTXSID00198032, 1-BOC-IMIDAZOLE, SCHEMBL217823, IMIDAZOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER, DTXCID30120523, tert-Butyl1H-imidazole-1-carboxylate, AKOS015838311, AB01144, CS-W008539, 1-(tert-Butoxycarbonyl)imidazole, 97%, AS-17758, SY025186, tert-Butyl 1H-imidazole-1-carboxylate #, DB-051688, B0916, NS00031961, InChI=1/C8H12N2O2/c1-8(2,3)12-7(11)10-5-4-9-6-10/h4-6H,1-3H, 256-475-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | O=Cncncc5)))))OCC)C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Azoles |
| Scaffold Graph Node Level | C1CNCN1 |
| Classyfire Subclass | Imidazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 174.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tert-butyl imidazole-1-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12N2O2 |
| Scaffold Graph Node Bond Level | c1c[nH]cn1 |
| Inchi Key | MTBKGWHHOBJMHJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | n-tert-butoxycarbonylimidazole |
| Esol Class | Very soluble |
| Functional Groups | cn(c)C(=O)OC, cnc |
| Compound Name | tert-butyl 1H-imidazole-1-carboxylate |
| Exact Mass | 168.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 168.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-5-4-9-6-10/h4-6H,1-3H3 |
| Smiles | CC(C)(C)OC(=O)N1C=CN=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
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