VKX
Summary
| Name: | (5R,8aS)-8a-phenylhexahydropyrrolo[1,2-a]pyrimidin-6(2H)-one |
| Formula: | C13 H16 N2 O |
| Formal charge: | 0 |
| Formula weight: | 216.279 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R,8aS)-8a-phenylhexahydropyrrolo[1,2-a]pyrimidin-6(2H)-one |
| OpenEye OEToolkits | 2.0.7 | (8~{a}~{S})-8~{a}-phenyl-1,2,3,4,7,8-hexahydropyrrolo[1,2-a]pyrimidin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1CCC2(NCCCN12)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C13H16N2O/c16-12-7-8-13(11-5-2-1-3-6-11)14-9-4-10-15(12)13/h1-3,5-6,14H,4,7-10H2/t13-/m0/s1 |
| InChIKey | InChI | 1.06 | VXKUXARBYXJFRT-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1CC[C@@]2(NCCCN12)c3ccccc3 |
| SMILES | CACTVS | 3.385 | O=C1CC[C]2(NCCCN12)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)[C@]23CCC(=O)N2CCCN3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C23CCC(=O)N2CCCN3 |
