A1B75
Summary
| Name: | (2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl {2-[(2S)-pyrrolidin-2-yl]ethyl}carbamate |
| Formula: | C19 H29 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 363.451 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl {2-[(2S)-pyrrolidin-2-yl]ethyl}carbamate |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{R},3~{S},4~{S})-2-[(4-methoxyphenyl)methyl]-4-oxidanyl-pyrrolidin-3-yl] ~{N}-[2-[(2~{S})-pyrrolidin-2-yl]ethyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(OC1C(Cc2ccc(OC)cc2)NCC1O)NCCC1CCCN1 |
| InChI | InChI | 1.06 | InChI=1S/C19H29N3O4/c1-25-15-6-4-13(5-7-15)11-16-18(17(23)12-22-16)26-19(24)21-10-8-14-3-2-9-20-14/h4-7,14,16-18,20,22-23H,2-3,8-12H2,1H3,(H,21,24)/t14-,16+,17-,18-/m0/s1 |
| InChIKey | InChI | 1.06 | CSTVAFKVKHIYGO-RANZSIQMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)NCC[C@@H]3CCCN3)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(C[CH]2NC[CH](O)[CH]2OC(=O)NCC[CH]3CCCN3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COc1ccc(cc1)C[C@@H]2[C@@H]([C@H](CN2)O)OC(=O)NCC[C@@H]3CCCN3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1ccc(cc1)CC2C(C(CN2)O)OC(=O)NCCC3CCCN3 |
