6GZ
Summary
| Name: | (2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid |
| Formula: | C27 H28 Br N O3 |
| Formal charge: | 0 |
| Formula weight: | 494.42 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.4 | (2~{R})-1-[[3-bromanyl-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc2cc(CN1C(C(O)=O)CCCC1)ccc2OCc3cccc(c3C)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C27H28BrNO3/c1-19-22(10-7-11-23(19)21-8-3-2-4-9-21)18-32-26-14-13-20(16-24(26)28)17-29-15-6-5-12-25(29)27(30)31/h2-4,7-11,13-14,16,25H,5-6,12,15,17-18H2,1H3,(H,30,31)/t25-/m1/s1 |
| InChIKey | InChI | 1.03 | QRXBPPWUGITQLE-RUZDIDTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(COc2ccc(CN3CCCC[C@@H]3C(O)=O)cc2Br)cccc1c4ccccc4 |
| SMILES | CACTVS | 3.385 | Cc1c(COc2ccc(CN3CCCC[CH]3C(O)=O)cc2Br)cccc1c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c(cccc1c2ccccc2)COc3ccc(cc3Br)CN4CCCC[C@@H]4C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(cccc1c2ccccc2)COc3ccc(cc3Br)CN4CCCCC4C(=O)O |
