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

C22H34FNO5S — CID 59234109

IUPACtert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-1-methoxybutyl]piperidine-1-carboxylate
SMILESCOC(CCCc1ccc(S(C)(=O)=O)c(F)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34FNO5S/c1-22(2,3)29-21(25)24-13-11-17(12-14-24)19(28-4)8-6-7-16-9-10-20(18(23)15-16)30(5,26)27/h9-10,15,17,19H,6-8,11-14H2,1-5H3
InChIKeyXSOJDOJILCUWQE-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.21
Rot. Bonds7

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

tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-1-methoxybutyl]piperidine-1-carboxylate (PubChem CID 59234109) has the molecular formula C22H34FNO5S and a molecular weight of 443.58 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-1-methoxybutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-1-methoxybutyl]piperidine-1-carboxylate
PubChem CID59234109
Molecular FormulaC22H34FNO5S
Molecular Weight443.58 g/mol
Exact Mass443.21
IUPAC Nametert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-1-methoxybutyl]piperidine-1-carboxylate
SMILESCOC(CCCc1ccc(S(C)(=O)=O)c(F)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34FNO5S/c1-22(2,3)29-21(25)24-13-11-17(12-14-24)19(28-4)8-6-7-16-9-10-20(18(23)15-16)30(5,26)27/h9-10,15,17,19H,6-8,11-14H2,1-5H3
InChIKeyXSOJDOJILCUWQE-UHFFFAOYSA-N
XLogP4.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 4-((4-(4-(methylthio)phenyl)cyclohexyloxy)methyl)piperidine-1-carboxylate
CID 66554587
tert-Butyl 4-((4-(4-(Methylsulfonyl)phenyl)cyclohexyloxy)methyl)piperidine-1-carboxylate
CID 66556121
Propan-2-yl 4-[[4-(4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 66556122
tert-Butyl 4-((4-(2-Fluoro-4-(methylsulfonyl)phenyl)cyclohexyloxy)methyl)piperidine-1-carboxylate
CID 66556297
Propan-2-yl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 68385332
1-(tert-Butoxycarbonyl)-4-((p-toluenesulfonyloxy)methyl)piperidine
CID 10642851
Tert-butyl 4-[4,4-difluoro-4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
CID 16036082
4-[4-(3-Fluoro-4-methylsulfanylphenyl)-1-hydroxybutyl]piperidine-1-carboxylic acid tert-butyl ester
CID 16036088
Tert-butyl 4-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine-1-carboxylate
CID 18538712
Tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate
CID 18794731
Tert-butyl 4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 22644000
Tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl]piperidine-1-carboxylate
CID 53727774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-1-methoxybutyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-1-methoxybutyl]piperidine-1-carboxylate (CID 59234109) is tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-1-methoxybutyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-1-methoxybutyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-1-methoxybutyl]piperidine-1-carboxylate is COC(CCCc1ccc(S(C)(=O)=O)c(F)c1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-1-methoxybutyl]piperidine-1-carboxylate?
The InChIKey is XSOJDOJILCUWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNO5S/c1-22(2,3)29-21(25)24-13-11-17(12-14-24)19(28-4)8-6-7-16-9-10-20(18(23)15-16)30(5,26)27/h9-10,15,17,19H,6-8,11-14H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-1-methoxybutyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-1-methoxybutyl]piperidine-1-carboxylate has a molecular weight of 443.58 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-1-methoxybutyl]piperidine-1-carboxylate is sourced from PubChem (CID 59234109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).