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

C22H34FNO4S — CID 59234044

IUPACtert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-methoxybutyl]piperidine-1-carboxylate
SMILESCOC(CCCc1ccc(S(C)=O)c(F)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34FNO4S/c1-22(2,3)28-21(25)24-13-11-17(12-14-24)19(27-4)8-6-7-16-9-10-20(29(5)26)18(23)15-16/h9-10,15,17,19H,6-8,11-14H2,1-5H3
InChIKeyHMHAVAXGYXEAEP-UHFFFAOYSA-N
MW427.58 g/mol
LogP4.55
Rot. Bonds7

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

tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-methoxybutyl]piperidine-1-carboxylate (PubChem CID 59234044) has the molecular formula C22H34FNO4S and a molecular weight of 427.58 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-methoxybutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-methoxybutyl]piperidine-1-carboxylate
PubChem CID59234044
Molecular FormulaC22H34FNO4S
Molecular Weight427.58 g/mol
Exact Mass427.22
IUPAC Nametert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-methoxybutyl]piperidine-1-carboxylate
SMILESCOC(CCCc1ccc(S(C)=O)c(F)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34FNO4S/c1-22(2,3)28-21(25)24-13-11-17(12-14-24)19(27-4)8-6-7-16-9-10-20(29(5)26)18(23)15-16/h9-10,15,17,19H,6-8,11-14H2,1-5H3
InChIKeyHMHAVAXGYXEAEP-UHFFFAOYSA-N
XLogP4.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 54.55
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-(3-fluoro-4-methylsulfinylphenyl)-1-methoxybutyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-methoxybutyl]piperidine-1-carboxylate (CID 59234044) is tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-methoxybutyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-methoxybutyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-methoxybutyl]piperidine-1-carboxylate is COC(CCCc1ccc(S(C)=O)c(F)c1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-methoxybutyl]piperidine-1-carboxylate?
The InChIKey is HMHAVAXGYXEAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNO4S/c1-22(2,3)28-21(25)24-13-11-17(12-14-24)19(27-4)8-6-7-16-9-10-20(29(5)26)18(23)15-16/h9-10,15,17,19H,6-8,11-14H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-methoxybutyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)-1-methoxybutyl]piperidine-1-carboxylate has a molecular weight of 427.58 g/mol, XLogP of 4.55, 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-(3-fluoro-4-methylsulfinylphenyl)-1-methoxybutyl]piperidine-1-carboxylate is sourced from PubChem (CID 59234044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).