tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-hydroxybutyl]piperidine-1-carboxylate

C21H32FNO4S — CID 59234077

IUPACtert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-hydroxybutyl]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(CCCC(O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C21H32FNO4S/c1-21(2,3)27-20(25)23-12-10-16(11-13-23)18(24)7-5-6-15-8-9-19(28(4)26)17(22)14-15/h8-9,14,16,18,24H,5-7,10-13H2,1-4H3
InChIKeyQUXMGNOQFXFKSA-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.89
Rot. Bonds6

About tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-hydroxybutyl]piperidine-1-carboxylate

tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-hydroxybutyl]piperidine-1-carboxylate (PubChem CID 59234077) has the molecular formula C21H32FNO4S and a molecular weight of 413.56 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-hydroxybutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-hydroxybutyl]piperidine-1-carboxylate
PubChem CID59234077
Molecular FormulaC21H32FNO4S
Molecular Weight413.56 g/mol
Exact Mass413.20
IUPAC Nametert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-hydroxybutyl]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(CCCC(O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C21H32FNO4S/c1-21(2,3)27-20(25)23-12-10-16(11-13-23)18(24)7-5-6-15-8-9-19(28(4)26)17(22)14-15/h8-9,14,16,18,24H,5-7,10-13H2,1-4H3
InChIKeyQUXMGNOQFXFKSA-UHFFFAOYSA-N
XLogP3.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
4-[4-(3-Fluoro-4-methylsulfanylphenyl)-1-hydroxybutyl]piperidine-1-carboxylic acid tert-butyl ester
CID 16036088
Tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
CID 59233992
Tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-methoxybutyl]piperidine-1-carboxylate
CID 59234044
Tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)-1-methoxybutyl]piperidine-1-carboxylate
CID 59234109
4-[4-(3-Fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylic acid tert-butyl ester
CID 59234118
Tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate
CID 59234131
4-[4-(4-Fluoromethanesulfinylphenyl)-4-hydroxybutyl]piperidine-1-carboxylic acid tert-butyl ester
CID 67082501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-hydroxybutyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-hydroxybutyl]piperidine-1-carboxylate (CID 59234077) is tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-hydroxybutyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-hydroxybutyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-hydroxybutyl]piperidine-1-carboxylate is CS(=O)c1ccc(CCCC(O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-hydroxybutyl]piperidine-1-carboxylate?
The InChIKey is QUXMGNOQFXFKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO4S/c1-21(2,3)27-20(25)23-12-10-16(11-13-23)18(24)7-5-6-15-8-9-19(28(4)26)17(22)14-15/h8-9,14,16,18,24H,5-7,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-hydroxybutyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-hydroxybutyl]piperidine-1-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-hydroxybutyl]piperidine-1-carboxylate is sourced from PubChem (CID 59234077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).