A1BS9
Summary
| Name: | (3S,3aR,6aR)-1-[(2-chloro-6-methoxyphenyl)acetyl]octahydrocyclopenta[b]pyrrole-3-carboxamide |
| Formula: | C17 H21 Cl N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 336.813 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S,3aR,6aR)-1-[(2-chloro-6-methoxyphenyl)acetyl]octahydrocyclopenta[b]pyrrole-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R},3~{a}~{R},6~{a}~{R})-1-[2-(2-chloranyl-6-methoxy-phenyl)ethanoyl]-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-cyclopenta[b]pyrrole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COc1cccc(Cl)c1CC(=O)N1CC(C2CCCC21)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C17H21ClN2O3/c1-23-15-7-3-5-13(18)11(15)8-16(21)20-9-12(17(19)22)10-4-2-6-14(10)20/h3,5,7,10,12,14H,2,4,6,8-9H2,1H3,(H2,19,22)/t10-,12-,14-/m1/s1 |
| InChIKey | InChI | 1.06 | DTOZCHLQEGECMY-MPKXVKKWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(Cl)c1CC(=O)N2C[C@@H]([C@H]3CCC[C@@H]23)C(N)=O |
| SMILES | CACTVS | 3.385 | COc1cccc(Cl)c1CC(=O)N2C[CH]([CH]3CCC[CH]23)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COc1cccc(c1CC(=O)N2C[C@@H]([C@@H]3[C@H]2CCC3)C(=O)N)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1cccc(c1CC(=O)N2CC(C3C2CCC3)C(=O)N)Cl |
