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

C21H30FNO5S — CID 159509118

IUPACtert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-3-oxobutyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)Cc2ccc(S(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C21H30FNO5S/c1-21(2,3)28-20(25)23-11-9-15(10-12-23)5-7-17(24)13-16-6-8-19(18(22)14-16)29(4,26)27/h6,8,14-15H,5,7,9-13H2,1-4H3
InChIKeyMAJKBQGDODVHIA-UHFFFAOYSA-N
MW427.54 g/mol
LogP3.77
Rot. Bonds6

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

tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-3-oxobutyl]piperidine-1-carboxylate (PubChem CID 159509118) has the molecular formula C21H30FNO5S and a molecular weight of 427.54 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-3-oxobutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-3-oxobutyl]piperidine-1-carboxylate
PubChem CID159509118
Molecular FormulaC21H30FNO5S
Molecular Weight427.54 g/mol
Exact Mass427.18
IUPAC Nametert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-3-oxobutyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)Cc2ccc(S(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C21H30FNO5S/c1-21(2,3)28-20(25)23-11-9-15(10-12-23)5-7-17(24)13-16-6-8-19(18(22)14-16)29(4,26)27/h6,8,14-15H,5,7,9-13H2,1-4H3
InChIKeyMAJKBQGDODVHIA-UHFFFAOYSA-N
XLogP3.77
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 4-(1-(2-(4-(methylsulfonyl)phenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53318456
2-[4-(Difluoromethylsulfonyl)phenyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 72128637
2-(4-(Isopropylsulfonyl)phenyl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 49676750
2-[4-(difluoromethylsulfonyl)phenyl]-N-methyl-N-(2-methylbutyl)acetamide
CID 72129218
3-(4-Fluorophenyl)-1-(3-methylsulfonylpiperidin-1-yl)butan-1-one
CID 132380035
2-Methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one
CID 3053165
5-[(Dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
CID 11531161
5-[(Dimethylamino)methyl]-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
CID 11696732
tert-butyl 4-[(E)-4-(3-fluoro-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate
CID 16035973
Tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate
CID 16035979
Tert-butyl 4-[4,4-difluoro-4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
CID 16036082
4-[4-(3-Fluoro-4-methylsulfanylphenyl)butyryl]piperidine-1-carboxylic acid tert-butyl ester
CID 16036085

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-3-oxobutyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-3-oxobutyl]piperidine-1-carboxylate (CID 159509118) is tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-3-oxobutyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-3-oxobutyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-3-oxobutyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCC(=O)Cc2ccc(S(C)(=O)=O)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-3-oxobutyl]piperidine-1-carboxylate?
The InChIKey is MAJKBQGDODVHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO5S/c1-21(2,3)28-20(25)23-11-9-15(10-12-23)5-7-17(24)13-16-6-8-19(18(22)14-16)29(4,26)27/h6,8,14-15H,5,7,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-3-oxobutyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-3-oxobutyl]piperidine-1-carboxylate has a molecular weight of 427.54 g/mol, XLogP of 3.77, 6 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)-3-oxobutyl]piperidine-1-carboxylate is sourced from PubChem (CID 159509118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).