tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate

C22H28FN3O6 — CID 168559188

IUPACtert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2NC2=CC(=O)N(CCO)C2=O)CC1
InChIInChI=1S/C22H28FN3O6/c1-22(2,3)32-21(30)25-8-6-15(7-9-25)31-18-5-4-14(23)12-16(18)24-17-13-19(28)26(10-11-27)20(17)29/h4-5,12-13,15,24,27H,6-11H2,1-3H3
InChIKeyGDCZYKHKINKPHI-UHFFFAOYSA-N
MW449.48 g/mol
LogP2.26
Rot. Bonds6

About tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate (PubChem CID 168559188) has the molecular formula C22H28FN3O6 and a molecular weight of 449.48 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate
PubChem CID168559188
Molecular FormulaC22H28FN3O6
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Nametert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2NC2=CC(=O)N(CCO)C2=O)CC1
InChIInChI=1S/C22H28FN3O6/c1-22(2,3)32-21(30)25-8-6-15(7-9-25)31-18-5-4-14(23)12-16(18)24-17-13-19(28)26(10-11-27)20(17)29/h4-5,12-13,15,24,27H,6-11H2,1-3H3
InChIKeyGDCZYKHKINKPHI-UHFFFAOYSA-N
XLogP2.26
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate
CID 168564171
3-[5-fluoro-2-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559194
tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate
CID 169339798
tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 168560738
3-[5-fluoro-2-(4-methoxyphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559093
tert-butyl 4-[2-(acetyloxymethyl)-4-fluorophenoxy]piperidine-1-carboxylate
CID 67528811
tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 168639142
3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558657
tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate
CID 169353985
3-(5-fluoro-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560656
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169340194
tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate
CID 168560651

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate (CID 168559188) is tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2NC2=CC(=O)N(CCO)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate?
The InChIKey is GDCZYKHKINKPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O6/c1-22(2,3)32-21(30)25-8-6-15(7-9-25)31-18-5-4-14(23)12-16(18)24-17-13-19(28)26(10-11-27)20(17)29/h4-5,12-13,15,24,27H,6-11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 449.48 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 168559188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).