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

C21H32FNO4S — CID 59233992

IUPACtert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCc2ccc(S(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C21H32FNO4S/c1-21(2,3)27-20(24)23-13-11-16(12-14-23)7-5-6-8-17-9-10-19(18(22)15-17)28(4,25)26/h9-10,15-16H,5-8,11-14H2,1-4H3
InChIKeyJURGVJSPLVTBLV-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.59
Rot. Bonds6

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

tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate (PubChem CID 59233992) 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-methylsulfonylphenyl)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
PubChem CID59233992
Molecular FormulaC21H32FNO4S
Molecular Weight413.56 g/mol
Exact Mass413.20
IUPAC Nametert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCc2ccc(S(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C21H32FNO4S/c1-21(2,3)27-20(24)23-13-11-16(12-14-23)7-5-6-8-17-9-10-19(18(22)15-17)28(4,25)26/h9-10,15-16H,5-8,11-14H2,1-4H3
InChIKeyJURGVJSPLVTBLV-UHFFFAOYSA-N
XLogP4.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
1-(tert-Butoxycarbonyl)-4-(p-toluenesulfonyloxy)piperidine
CID 15734713
Tert-butyl 4-{[3-fluoro-5-(trifluoromethyl)benzenesulfonyl]methyl}piperidine-1-carboxylate
CID 51051547
Ethyl 4-(benzenesulfonyl)-4-phenylpiperidine-1-carboxylate
CID 44391487
1-[4-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone
CID 155212939
1-[4-[[4-(2,6-Difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone
CID 155213044
1-[4-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]piperidin-1-yl]propan-1-one
CID 155231697
tert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 135027224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate (CID 59233992) is tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCCc2ccc(S(C)(=O)=O)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate?
The InChIKey is JURGVJSPLVTBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO4S/c1-21(2,3)27-20(24)23-13-11-16(12-14-23)7-5-6-8-17-9-10-19(18(22)15-17)28(4,25)26/h9-10,15-16H,5-8,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 59233992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).