tert-butyl 4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate

C16H22FNO4S — CID 11024351

IUPACtert-butyl 4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FNO4S/c1-16(2,3)22-15(19)18-10-8-14(9-11-18)23(20,21)13-6-4-12(17)5-7-13/h4-7,14H,8-11H2,1-3H3
InChIKeyQQEOFGKCYHRZIQ-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl 4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate

tert-butyl 4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate (PubChem CID 11024351) has the molecular formula C16H22FNO4S and a molecular weight of 343.42 g/mol. Its IUPAC name is tert-butyl 4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate
PubChem CID11024351
Molecular FormulaC16H22FNO4S
Molecular Weight343.42 g/mol
Exact Mass343.13
IUPAC Nametert-butyl 4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FNO4S/c1-16(2,3)22-15(19)18-10-8-14(9-11-18)23(20,21)13-6-4-12(17)5-7-13/h4-7,14H,8-11H2,1-3H3
InChIKeyQQEOFGKCYHRZIQ-UHFFFAOYSA-N
XLogP3.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzenesulfonyl)-1-piperidin-1-ylethanone
CID 975540
ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 162365324
ethyl (3S)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 162365345
Tert-butyl 4-{[3-fluoro-5-(trifluoromethyl)benzenesulfonyl]methyl}piperidine-1-carboxylate
CID 51051547
2-((4-Fluorophenyl)thio)-1-(4-(methylsulfonyl)piperidin-1-yl)ethanone
CID 86264206
1-O-tert-butyl 4-O-ethyl 4-(4-fluorophenyl)sulfonylpiperidine-1,4-dicarboxylate
CID 11517244
Tert-butyl 4-(phenylthio)piperidine-1-carboxylate
CID 10589836
Tert-butyl 4-(phenylsulfonyl)piperidine-1-carboxylate
CID 11067343
Tert-butyl (5,5-difluoro-5-(phenylsulfonyl)pentyl)carbamate
CID 163297722
Tert-butyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylpyrrolidine-1-carboxylate
CID 163297752
Tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate
CID 164671381
tert-Butyl 4-(2-(phenylsulfonyl)ethyl)piperidine-1-carboxylate
CID 23557498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate (CID 11024351) is tert-butyl 4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate?
The InChIKey is QQEOFGKCYHRZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4S/c1-16(2,3)22-15(19)18-10-8-14(9-11-18)23(20,21)13-6-4-12(17)5-7-13/h4-7,14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate?
tert-butyl 4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 11024351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).