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

C21H30FNO4S — CID 59234036

IUPACtert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butanoyl]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(CCCC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C21H30FNO4S/c1-21(2,3)27-20(25)23-12-10-16(11-13-23)18(24)7-5-6-15-8-9-19(28(4)26)17(22)14-15/h8-9,14,16H,5-7,10-13H2,1-4H3
InChIKeyIOGRCXNWELUUAG-UHFFFAOYSA-N
MW411.54 g/mol
LogP4.10
Rot. Bonds6

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

tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butanoyl]piperidine-1-carboxylate (PubChem CID 59234036) has the molecular formula C21H30FNO4S and a molecular weight of 411.54 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butanoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butanoyl]piperidine-1-carboxylate
PubChem CID59234036
Molecular FormulaC21H30FNO4S
Molecular Weight411.54 g/mol
Exact Mass411.19
IUPAC Nametert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butanoyl]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(CCCC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C21H30FNO4S/c1-21(2,3)27-20(25)23-12-10-16(11-13-23)18(24)7-5-6-15-8-9-19(28(4)26)17(22)14-15/h8-9,14,16H,5-7,10-13H2,1-4H3
InChIKeyIOGRCXNWELUUAG-UHFFFAOYSA-N
XLogP4.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.10
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)butanoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butanoyl]piperidine-1-carboxylate (CID 59234036) is tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butanoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butanoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butanoyl]piperidine-1-carboxylate is CS(=O)c1ccc(CCCC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butanoyl]piperidine-1-carboxylate?
The InChIKey is IOGRCXNWELUUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO4S/c1-21(2,3)27-20(25)23-12-10-16(11-13-23)18(24)7-5-6-15-8-9-19(28(4)26)17(22)14-15/h8-9,14,16H,5-7,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butanoyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-fluoro-4-methylsulfinylphenyl)butanoyl]piperidine-1-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 4.10, 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-methylsulfinylphenyl)butanoyl]piperidine-1-carboxylate is sourced from PubChem (CID 59234036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).