A1BRQ
Summary
| Name: | tert-butyl [(1R)-2-[(3S)-3-carbamoylpiperidin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]carbamate |
| Formula: | C20 H29 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 391.461 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | tert-butyl [(1R)-2-[(3S)-3-carbamoylpiperidin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]carbamate |
| OpenEye OEToolkits | 3.1.0.0 | ~{tert}-butyl ~{N}-[(1~{S})-2-[(3~{S})-3-aminocarbonylpiperidin-1-yl]-1-(2-methoxyphenyl)-2-oxidanylidene-ethyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(C(NC(=O)OC(C)(C)C)c1ccccc1OC)N1CCCC(C1)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C20H29N3O5/c1-20(2,3)28-19(26)22-16(14-9-5-6-10-15(14)27-4)18(25)23-11-7-8-13(12-23)17(21)24/h5-6,9-10,13,16H,7-8,11-12H2,1-4H3,(H2,21,24)(H,22,26)/t13-,16?/m0/s1 |
| InChIKey | InChI | 1.06 | AGYHXRSAXIDCES-KNVGNIICSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@@H](C2)C(N)=O |
| SMILES | CACTVS | 3.385 | COc1ccccc1[CH](NC(=O)OC(C)(C)C)C(=O)N2CCC[CH](C2)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)OC(=O)N[C@@H](c1ccccc1OC)C(=O)N2CCC[C@@H](C2)C(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)OC(=O)NC(c1ccccc1OC)C(=O)N2CCCC(C2)C(=O)N |
