33J
Summary
| Name: | 3-[(2R)-2-cyclohexyl-5-oxopyrrolidin-1-yl]-5-phenylthiophene-2-carboxylic acid |
| Formula: | C21 H23 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 369.477 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(2R)-2-cyclohexyl-5-oxopyrrolidin-1-yl]-5-phenylthiophene-2-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 3-[(2R)-2-cyclohexyl-5-oxidanylidene-pyrrolidin-1-yl]-5-phenyl-thiophene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C4N(c1cc(sc1C(=O)O)c2ccccc2)C(C3CCCCC3)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C21H23NO3S/c23-19-12-11-16(14-7-3-1-4-8-14)22(19)17-13-18(26-20(17)21(24)25)15-9-5-2-6-10-15/h2,5-6,9-10,13-14,16H,1,3-4,7-8,11-12H2,(H,24,25)/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | XKVVNTKSBNWRDA-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1sc(cc1N2[C@H](CCC2=O)C3CCCCC3)c4ccccc4 |
| SMILES | CACTVS | 3.385 | OC(=O)c1sc(cc1N2[CH](CCC2=O)C3CCCCC3)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)c2cc(c(s2)C(=O)O)N3[C@H](CCC3=O)C4CCCCC4 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)c2cc(c(s2)C(=O)O)N3C(CCC3=O)C4CCCCC4 |
