A1ABW
Summary
| Name: | benzyl (3aS,8aS)-1-oxooctahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate |
| Formula: | C16 H20 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 288.342 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl (3aS,8aS)-1-oxooctahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) (3~{a}~{S},8~{a}~{S})-3-oxidanylidene-1,2,3~{a},4,5,7,8,8~{a}-octahydropyrrolo[3,4-d]azepine-6-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCc1ccccc1)N1CCC2CNC(=O)C2CC1 |
| InChI | InChI | 1.06 | InChI=1S/C16H20N2O3/c19-15-14-7-9-18(8-6-13(14)10-17-15)16(20)21-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,17,19)/t13-,14+/m1/s1 |
| InChIKey | InChI | 1.06 | YNKIXIFLPXUZOD-KGLIPLIRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC[C@H]2CCN(CC[C@H]12)C(=O)OCc3ccccc3 |
| SMILES | CACTVS | 3.385 | O=C1NC[CH]2CCN(CC[CH]12)C(=O)OCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)N2CC[C@@H]3CNC(=O)[C@H]3CC2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)N2CCC3CNC(=O)C3CC2 |
