tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate

C23H28F2N2O4 — CID 44610577

IUPACtert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCOc1cc(-c2cc(F)c(OCC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)ccn1
InChIInChI=1S/C23H28F2N2O4/c1-23(2,3)31-22(28)27-9-6-15(7-10-27)14-30-21-18(24)11-17(12-19(21)25)16-5-8-26-20(13-16)29-4/h5,8,11-13,15H,6-7,9-10,14H2,1-4H3
InChIKeyDFWOCXVIRIQOFI-UHFFFAOYSA-N
MW434.48 g/mol
LogP5.06
Rot. Bonds5

About tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 44610577) has the molecular formula C23H28F2N2O4 and a molecular weight of 434.48 g/mol. Its IUPAC name is tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID44610577
Molecular FormulaC23H28F2N2O4
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Nametert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCOc1cc(-c2cc(F)c(OCC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)ccn1
InChIInChI=1S/C23H28F2N2O4/c1-23(2,3)31-22(28)27-9-6-15(7-10-27)14-30-21-18(24)11-17(12-19(21)25)16-5-8-26-20(13-16)29-4/h5,8,11-13,15H,6-7,9-10,14H2,1-4H3
InChIKeyDFWOCXVIRIQOFI-UHFFFAOYSA-N
XLogP5.06
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)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-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 44609024
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 4-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 178111899
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl 4-[[2-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 130475928
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]quinoline-4-carboxylate
CID 176864084
2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate (CID 44610577) is tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate is COc1cc(-c2cc(F)c(OCC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)ccn1.
What is the InChIKey of tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is DFWOCXVIRIQOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O4/c1-23(2,3)31-22(28)27-9-6-15(7-10-27)14-30-21-18(24)11-17(12-19(21)25)16-5-8-26-20(13-16)29-4/h5,8,11-13,15H,6-7,9-10,14H2,1-4H3.
What are the key properties of tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 434.48 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 44610577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).