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

Formal Charge0
Atom Count30
Chiral Atom Count1
Bond Count31
Aromatic Bond Count6
2D diagram of JP5

Chemical Component Summary

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
FormulaC12 H12 N2 O4
Molecular Weight248.235
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385O=C1C[CH](NC(=O)OCc2ccccc2)C(=O)N1
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)COC(=O)NC2CC(=O)NC2=O
Canonical SMILESCACTVS3.385 O=C1C[C@H](NC(=O)OCc2ccccc2)C(=O)N1
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)COC(=O)N[C@H]2CC(=O)NC2=O
InChIInChI1.03 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
InChIKeyInChI1.03 QRQMHYISDDHZBY-VIFPVBQESA-N

Related Resource References

Resource NameReference
PubChem 10083340
ChEMBL CHEMBL26221