tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate

C24H30FNO5S — CID 24994032

IUPACtert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)c(F)c2)CC1
InChIInChI=1S/C24H30FNO5S/c1-24(2,3)31-23(27)26-13-11-17(12-14-26)16-30-19-7-10-21(22(25)15-19)18-5-8-20(9-6-18)32(4,28)29/h5-10,15,17H,11-14,16H2,1-4H3
InChIKeyBXZVSVJVGXGJKR-UHFFFAOYSA-N
MW463.57 g/mol
LogP4.92
Rot. Bonds5

About tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 24994032) has the molecular formula C24H30FNO5S and a molecular weight of 463.57 g/mol. Its IUPAC name is tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID24994032
Molecular FormulaC24H30FNO5S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Nametert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)c(F)c2)CC1
InChIInChI=1S/C24H30FNO5S/c1-24(2,3)31-23(27)26-13-11-17(12-14-26)16-30-19-7-10-21(22(25)15-19)18-5-8-20(9-6-18)32(4,28)29/h5-10,15,17H,11-14,16H2,1-4H3
InChIKeyBXZVSVJVGXGJKR-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-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate
CID 142766778
tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate
CID 142712725
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 123249189
tert-butyl 4-[[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 66864688
tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate
CID 67184502
tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 44609024
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate
CID 160984609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate (CID 24994032) is tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is BXZVSVJVGXGJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO5S/c1-24(2,3)31-23(27)26-13-11-17(12-14-26)16-30-19-7-10-21(22(25)15-19)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-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-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-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 24994032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).