ACF
Summary
| Name: | 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID |
| Formula: | C18 H24 Cl N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 381.854 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-{[(2R,5S)-5-{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methoxy}-4-chlorobenzoic acid |
| OpenEye OEToolkits | 1.5.0 | 3-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonylpyrrolidin-2-yl]methoxy]-4-chloro-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c3cc(OCC2NC(C(=O)N1C(CN)CCC1)CC2)c(Cl)cc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC[C@@H]1CCCN1C(=O)[C@@H]2CC[C@H](COc3cc(ccc3Cl)C(O)=O)N2 |
| SMILES | CACTVS | 3.341 | NC[CH]1CCCN1C(=O)[CH]2CC[CH](COc3cc(ccc3Cl)C(O)=O)N2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1C(=O)O)OC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1C(=O)O)OCC2CCC(N2)C(=O)N3CCCC3CN)Cl |
| InChI | InChI | 1.03 | InChI=1S/C18H24ClN3O4/c19-14-5-3-11(18(24)25)8-16(14)26-10-12-4-6-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,5,8,12-13,15,21H,1-2,4,6-7,9-10,20H2,(H,24,25)/t12-,13+,15+/m1/s1 |
| InChIKey | InChI | 1.03 | DUMYZIXJYDQLTO-IPYPFGDCSA-N |
