tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate

C24H30FNO5S — CID 24993711

IUPACtert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2F)CC1
InChIInChI=1S/C24H30FNO5S/c1-24(2,3)31-23(27)26-13-11-17(12-14-26)16-30-22-10-7-19(15-21(22)25)18-5-8-20(9-6-18)32(4,28)29/h5-10,15,17H,11-14,16H2,1-4H3
InChIKeyGDOWLEVMGIPYDZ-UHFFFAOYSA-N
MW463.57 g/mol
LogP4.92
Rot. Bonds5

About tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 24993711) has the molecular formula C24H30FNO5S and a molecular weight of 463.57 g/mol. Its IUPAC name is tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID24993711
Molecular FormulaC24H30FNO5S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Nametert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2F)CC1
InChIInChI=1S/C24H30FNO5S/c1-24(2,3)31-23(27)26-13-11-17(12-14-26)16-30-22-10-7-19(15-21(22)25)18-5-8-20(9-6-18)32(4,28)29/h5-10,15,17H,11-14,16H2,1-4H3
InChIKeyGDOWLEVMGIPYDZ-UHFFFAOYSA-N
XLogP4.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24994032
tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate
CID 142712725
tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate
CID 169372479
tert-butyl 4-[[2-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 130475928
1-[3-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-2-methylpropan-1-one
CID 142712788
tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 44609024
tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
CID 44610578
tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 126640250
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
[4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium
CID 144954347
tert-butyl 4-[[2-(4-methylsulfonylphenyl)ethylideneamino]oxymethyl]piperidine-1-carboxylate
CID 173112101
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate
CID 53261979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate (CID 24993711) is tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is GDOWLEVMGIPYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO5S/c1-24(2,3)31-23(27)26-13-11-17(12-14-26)16-30-22-10-7-19(15-21(22)25)18-5-8-20(9-6-18)32(4,28)29/h5-10,15,17H,11-14,16H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 463.57 g/mol, XLogP of 4.92, 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-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 24993711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).