77U
Summary
| Name: | 2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile |
| Formula: | C13 H15 Cl N2 O |
| Formal charge: | 0 |
| Formula weight: | 250.724 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile |
| OpenEye OEToolkits | 2.0.6 | 2-chloranyl-3-methyl-4-[(2~{S},3~{S})-2-methyl-3-oxidanyl-pyrrolidin-1-yl]benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(O)C(C)N(CC1)c2c(c(c(cc2)C#N)Cl)C |
| InChI | InChI | 1.03 | InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1 |
| InChIKey | InChI | 1.03 | SSTNLJGXVPIZND-CABZTGNLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1[C@@H](O)CCN1c2ccc(C#N)c(Cl)c2C |
| SMILES | CACTVS | 3.385 | C[CH]1[CH](O)CCN1c2ccc(C#N)c(Cl)c2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(ccc(c1Cl)C#N)N2CC[C@@H]([C@@H]2C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(ccc(c1Cl)C#N)N2CCC(C2C)O |
