tert-butyl 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate

C21H30FNO3S — CID 67082474

IUPACtert-butyl 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCC(=O)c2ccc(SCF)cc2)CC1
InChIInChI=1S/C21H30FNO3S/c1-21(2,3)26-20(25)23-13-11-16(12-14-23)5-4-6-19(24)17-7-9-18(10-8-17)27-15-22/h7-10,16H,4-6,11-15H2,1-3H3
InChIKeyBXHYFTUXYNKCED-UHFFFAOYSA-N
MW395.54 g/mol
LogP5.71
Rot. Bonds7

About tert-butyl 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate (PubChem CID 67082474) has the molecular formula C21H30FNO3S and a molecular weight of 395.54 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate
PubChem CID67082474
Molecular FormulaC21H30FNO3S
Molecular Weight395.54 g/mol
Exact Mass395.19
IUPAC Nametert-butyl 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCC(=O)c2ccc(SCF)cc2)CC1
InChIInChI=1S/C21H30FNO3S/c1-21(2,3)26-20(25)23-13-11-16(12-14-23)5-4-6-19(24)17-7-9-18(10-8-17)27-15-22/h7-10,16H,4-6,11-15H2,1-3H3
InChIKeyBXHYFTUXYNKCED-UHFFFAOYSA-N
XLogP5.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate (CID 67082474) is tert-butyl 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCC(=O)c2ccc(SCF)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate?
The InChIKey is BXHYFTUXYNKCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO3S/c1-21(2,3)26-20(25)23-13-11-16(12-14-23)5-4-6-19(24)17-7-9-18(10-8-17)27-15-22/h7-10,16H,4-6,11-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate has a molecular weight of 395.54 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(fluoromethylsulfanyl)phenyl]-4-oxobutyl]piperidine-1-carboxylate is sourced from PubChem (CID 67082474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).