A1BR1
Summary
| Name: | (3S)-N~1~-[3-(cyanomethyl)phenyl]piperidine-1,3-dicarboxamide |
| Formula: | C15 H18 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 286.329 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-N~1~-[3-(cyanomethyl)phenyl]piperidine-1,3-dicarboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-~{N}1-[3-(cyanomethyl)phenyl]piperidine-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1cc(CC#N)ccc1)N1CCCC(C1)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C15H18N4O2/c16-7-6-11-3-1-5-13(9-11)18-15(21)19-8-2-4-12(10-19)14(17)20/h1,3,5,9,12H,2,4,6,8,10H2,(H2,17,20)(H,18,21)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | UDNDCMKCZBQOCR-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)[C@H]1CCCN(C1)C(=O)Nc2cccc(CC#N)c2 |
| SMILES | CACTVS | 3.385 | NC(=O)[CH]1CCCN(C1)C(=O)Nc2cccc(CC#N)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(cc(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N)CC#N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(cc(c1)NC(=O)N2CCCC(C2)C(=O)N)CC#N |
