JP5
(phenylmethyl) ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate
Created: | 2019-03-14 |
Last modified: | 2019-08-07 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 30 |
Chiral Atom Count | 1 |
Bond Count | 31 |
Aromatic Bond Count | 6 |
Chemical Component Summary | |
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Name | (phenylmethyl) ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate |
Systematic Name (OpenEye OEToolkits) | (phenylmethyl) ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate |
Formula | C12 H12 N2 O4 |
Molecular Weight | 248.235 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | O=C1C[CH](NC(=O)OCc2ccccc2)C(=O)N1 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)NC2CC(=O)NC2=O |
Canonical SMILES | CACTVS | 3.385 | O=C1C[C@H](NC(=O)OCc2ccccc2)C(=O)N1 |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)N[C@H]2CC(=O)NC2=O |
InChI | InChI | 1.03 | InChI=1S/C12H12N2O4/c15-10-6-9(11(16)14-10)13-12(17)18-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,17)(H,14,15,16)/t9-/m0/s1 |
InChIKey | InChI | 1.03 | QRQMHYISDDHZBY-VIFPVBQESA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 10083340 |
ChEMBL | CHEMBL26221 |