M8A
Summary
| Name: | benzyl (2R)-2-{[4-(3-oxopropyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate |
| Formula: | C22 H24 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 380.437 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl (2R)-2-{[4-(3-oxopropyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate |
| OpenEye OEToolkits | 1.7.6 | (phenylmethyl) (2R)-2-[[4-(3-oxidanylidenepropyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=CCCc1ccc(cc1)NC(=O)C3N(C(=O)OCc2ccccc2)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C22H24N2O4/c25-15-5-8-17-10-12-19(13-11-17)23-21(26)20-9-4-14-24(20)22(27)28-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,15,20H,4-5,8-9,14,16H2,(H,23,26)/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | ACUUWDZYZLDIFD-HXUWFJFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=CCCc1ccc(NC(=O)[C@H]2CCCN2C(=O)OCc3ccccc3)cc1 |
| SMILES | CACTVS | 3.385 | O=CCCc1ccc(NC(=O)[CH]2CCCN2C(=O)OCc3ccccc3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)COC(=O)N2CCC[C@@H]2C(=O)Nc3ccc(cc3)CCC=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)COC(=O)N2CCCC2C(=O)Nc3ccc(cc3)CCC=O |
