tert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate

C18H17FN4O6 — CID 142441945

IUPACtert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1nonc1-c1noc(=O)n1C1Cc2ccc(F)cc21
InChIInChI=1S/C18H17FN4O6/c1-18(2,3)27-13(24)8-26-16-14(20-29-22-16)15-21-28-17(25)23(15)12-6-9-4-5-10(19)7-11(9)12/h4-5,7,12H,6,8H2,1-3H3
InChIKeyUKTFUVGGDUKBHP-UHFFFAOYSA-N
MW404.35 g/mol
LogP1.89
Rot. Bonds5

About tert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate

tert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate (PubChem CID 142441945) has the molecular formula C18H17FN4O6 and a molecular weight of 404.35 g/mol. Its IUPAC name is tert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate
PubChem CID142441945
Molecular FormulaC18H17FN4O6
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Nametert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1nonc1-c1noc(=O)n1C1Cc2ccc(F)cc21
InChIInChI=1S/C18H17FN4O6/c1-18(2,3)27-13(24)8-26-16-14(20-29-22-16)15-21-28-17(25)23(15)12-6-9-4-5-10(19)7-11(9)12/h4-5,7,12H,6,8H2,1-3H3
InChIKeyUKTFUVGGDUKBHP-UHFFFAOYSA-N
XLogP1.89
TPSA122.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoate
CID 139507047
tert-butyl 3-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoate
CID 116662624
tert-butyl 2-(3-fluoro-5-hydroxyphenoxy)acetate
CID 70843236
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 146457383
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
tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate
CID 8771407
tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate
CID 116659251
tert-butyl N-[2-[[4-[4-(3-cyano-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate
CID 129260813
tert-butyl 2-(2-bromo-5-fluorophenyl)acetate
CID 176515254
3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid
CID 114075912
3-[3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl]-4-methylcyclobut-3-ene-1,2-dione
CID 159144317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate (CID 142441945) is tert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate is CC(C)(C)OC(=O)COc1nonc1-c1noc(=O)n1C1Cc2ccc(F)cc21.
What is the InChIKey of tert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate?
The InChIKey is UKTFUVGGDUKBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O6/c1-18(2,3)27-13(24)8-26-16-14(20-29-22-16)15-21-28-17(25)23(15)12-6-9-4-5-10(19)7-11(9)12/h4-5,7,12H,6,8H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate?
tert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate has a molecular weight of 404.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[4-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]acetate is sourced from PubChem (CID 142441945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).