tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-hydroxybutyl]piperidine-1-carboxylate

C21H32FNO4S — CID 67082501

IUPACtert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-hydroxybutyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCC(O)c2ccc(S(=O)CF)cc2)CC1
InChIInChI=1S/C21H32FNO4S/c1-21(2,3)27-20(25)23-13-11-16(12-14-23)5-4-6-19(24)17-7-9-18(10-8-17)28(26)15-22/h7-10,16,19,24H,4-6,11-15H2,1-3H3
InChIKeyBJFBPFCIBZFGDB-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.57
Rot. Bonds7

About tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-hydroxybutyl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-hydroxybutyl]piperidine-1-carboxylate (PubChem CID 67082501) has the molecular formula C21H32FNO4S and a molecular weight of 413.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-hydroxybutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-hydroxybutyl]piperidine-1-carboxylate
PubChem CID67082501
Molecular FormulaC21H32FNO4S
Molecular Weight413.56 g/mol
Exact Mass413.20
IUPAC Nametert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-hydroxybutyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCC(O)c2ccc(S(=O)CF)cc2)CC1
InChIInChI=1S/C21H32FNO4S/c1-21(2,3)27-20(25)23-13-11-16(12-14-23)5-4-6-19(24)17-7-9-18(10-8-17)28(26)15-22/h7-10,16,19,24H,4-6,11-15H2,1-3H3
InChIKeyBJFBPFCIBZFGDB-UHFFFAOYSA-N
XLogP4.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-hydroxybutyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-hydroxybutyl]piperidine-1-carboxylate (CID 67082501) is tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-hydroxybutyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-hydroxybutyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-hydroxybutyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCC(O)c2ccc(S(=O)CF)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-hydroxybutyl]piperidine-1-carboxylate?
The InChIKey is BJFBPFCIBZFGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO4S/c1-21(2,3)27-20(25)23-13-11-16(12-14-23)5-4-6-19(24)17-7-9-18(10-8-17)28(26)15-22/h7-10,16,19,24H,4-6,11-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-hydroxybutyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-hydroxybutyl]piperidine-1-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(fluoromethylsulfinyl)phenyl]-4-hydroxybutyl]piperidine-1-carboxylate is sourced from PubChem (CID 67082501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).