S1B
Summary
| Name: | 4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one |
| Synonyms: | 1,3,3-trimethyl-4-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonyl]piperazin-2-one 4-(1-hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one |
| Formula: | C15 H19 B N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 302.133 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1,3,3-trimethyl-4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-6-yl)carbonyl]piperazin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H19BN2O4/c1-15(2)14(20)17(3)6-7-18(15)13(19)10-4-5-11-9-22-16(21)12(11)8-10/h4-5,8,21H,6-7,9H2,1-3H3 |
| InChIKey | InChI | 1.03 | BRKQWWXXHOEPIY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(C(=O)c2ccc3COB(O)c3c2)C(C)(C)C1=O |
| SMILES | CACTVS | 3.385 | CN1CCN(C(=O)c2ccc3COB(O)c3c2)C(C)(C)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B1(c2cc(ccc2CO1)C(=O)N3CCN(C(=O)C3(C)C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B1(c2cc(ccc2CO1)C(=O)N3CCN(C(=O)C3(C)C)C)O |
