tert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate

C19H20BrFN6O5 — CID 155667745

IUPACtert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C19H20BrFN6O5/c1-19(2,3)30-17(28)26-7-6-10(9-26)22-15-14(23-32-24-15)16-25-31-18(29)27(16)11-4-5-13(21)12(20)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,22,24)
InChIKeyMLTCWAQYHMIVSC-UHFFFAOYSA-N
MW511.31 g/mol
LogP3.20
Rot. Bonds4

About tert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 155667745) has the molecular formula C19H20BrFN6O5 and a molecular weight of 511.31 g/mol. Its IUPAC name is tert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate
PubChem CID155667745
Molecular FormulaC19H20BrFN6O5
Molecular Weight511.31 g/mol
Exact Mass510.07
IUPAC Nametert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C19H20BrFN6O5/c1-19(2,3)30-17(28)26-7-6-10(9-26)22-15-14(23-32-24-15)16-25-31-18(29)27(16)11-4-5-13(21)12(20)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,22,24)
InChIKeyMLTCWAQYHMIVSC-UHFFFAOYSA-N
XLogP3.20
TPSA128.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]piperidine-1-carboxylate
CID 175210311
3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane
CID 145385747
tert-butyl N-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]azetidin-1-yl]sulfonylcarbamate
CID 175201525
[4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate
CID 67436112
4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole
CID 175201522
2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]guanidine
CID 146427741
3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-N-ethylpropane-1-sulfonamide
CID 139381464
ethyl 5-fluoro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68966499
tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate
CID 167351130
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;methanamine
CID 142341882
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate (CID 155667745) is tert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)C1.
What is the InChIKey of tert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is MLTCWAQYHMIVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN6O5/c1-19(2,3)30-17(28)26-7-6-10(9-26)22-15-14(23-32-24-15)16-25-31-18(29)27(16)11-4-5-13(21)12(20)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 511.31 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155667745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).