tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate

C22H26F2N2O4 — CID 44609024

IUPACtert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2c(F)cc(-c3cc[n+]([O-])cc3)cc2F)CC1
InChIInChI=1S/C22H26F2N2O4/c1-22(2,3)30-21(27)25-8-4-15(5-9-25)14-29-20-18(23)12-17(13-19(20)24)16-6-10-26(28)11-7-16/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3
InChIKeyFQGHIFLBSMRNDO-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.29
Rot. Bonds4

About tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 44609024) has the molecular formula C22H26F2N2O4 and a molecular weight of 420.46 g/mol. Its IUPAC name is tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID44609024
Molecular FormulaC22H26F2N2O4
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Nametert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2c(F)cc(-c3cc[n+]([O-])cc3)cc2F)CC1
InChIInChI=1S/C22H26F2N2O4/c1-22(2,3)30-21(27)25-8-4-15(5-9-25)14-29-20-18(23)12-17(13-19(20)24)16-6-10-26(28)11-7-16/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3
InChIKeyFQGHIFLBSMRNDO-UHFFFAOYSA-N
XLogP4.29
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
CID 44610578
tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate
CID 44610577
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24994032
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate
CID 169367824
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate (CID 44609024) is tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2c(F)cc(-c3cc[n+]([O-])cc3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is FQGHIFLBSMRNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O4/c1-22(2,3)30-21(27)25-8-4-15(5-9-25)14-29-20-18(23)12-17(13-19(20)24)16-6-10-26(28)11-7-16/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3.
What are the key properties of tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 44609024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).