M18
Summary
| Name: | {(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate |
| Synonyms: | (3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbonylamino-acetyl)-pyrrolidin-2-ylmethyl ester |
| Formula: | C20 H27 Cl N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 410.892 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate |
| OpenEye OEToolkits | 1.5.0 | [(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanoyl]pyrrolidin-2-yl]methyl 2-(3-chlorophenyl)ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N1CCCC1COC(=O)Cc2cccc(Cl)c2)CNC(=O)OC(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1COC(=O)Cc2cccc(Cl)c2 |
| SMILES | CACTVS | 3.341 | CC(C)(C)OC(=O)NCC(=O)N1CCC[CH]1COC(=O)Cc2cccc(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1COC(=O)Cc2cccc(c2)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)OC(=O)NCC(=O)N1CCCC1COC(=O)Cc2cccc(c2)Cl |
| InChI | InChI | 1.03 | InChI=1S/C20H27ClN2O5/c1-20(2,3)28-19(26)22-12-17(24)23-9-5-8-16(23)13-27-18(25)11-14-6-4-7-15(21)10-14/h4,6-7,10,16H,5,8-9,11-13H2,1-3H3,(H,22,26)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | ONXGIEJBNQLITK-INIZCTEOSA-N |
