tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate

C21H26FNO2S — CID 174674202

IUPACtert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2csc(-c3cccc(F)c3)c2)C1
InChIInChI=1S/C21H26FNO2S/c1-21(2,3)25-20(24)23-9-5-6-15(13-23)10-16-11-19(26-14-16)17-7-4-8-18(22)12-17/h4,7-8,11-12,14-15H,5-6,9-10,13H2,1-3H3
InChIKeyCYHROOVTNJLRIR-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.74
Rot. Bonds3

About tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate

tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 174674202) has the molecular formula C21H26FNO2S and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate
PubChem CID174674202
Molecular FormulaC21H26FNO2S
Molecular Weight375.51 g/mol
Exact Mass375.17
IUPAC Nametert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2csc(-c3cccc(F)c3)c2)C1
InChIInChI=1S/C21H26FNO2S/c1-21(2,3)25-20(24)23-9-5-6-15(13-23)10-16-11-19(26-14-16)17-7-4-8-18(22)12-17/h4,7-8,11-12,14-15H,5-6,9-10,13H2,1-3H3
InChIKeyCYHROOVTNJLRIR-UHFFFAOYSA-N
XLogP5.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Fluorophenyl)-1-(4-(thiophen-2-yl)piperidin-1-yl)ethanone
CID 71786850
2-((4-Fluorophenyl)thio)-1-(4-(thiophen-2-yl)piperidin-1-yl)ethanone
CID 71786879
2-((4-Fluorophenyl)thio)-1-(4-(thiophen-3-yl)piperidin-1-yl)ethanone
CID 71786989
3-(2-Fluorophenyl)-1-[4-(thiophen-3-YL)piperidin-1-YL]propan-1-one
CID 71807076
Ethyl 4-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),5,13,15-pentaene-10-carboxylate
CID 127035828
Ethyl 6-thia-10-azatricyclo[11.4.0.03,7]heptadeca-1(17),3(7),4,13,15-pentaene-10-carboxylate
CID 127035829
2-(Benzylthio)-1-(4-(thiophen-2-yl)piperidin-1-yl)ethanone
CID 71786876
2-(Benzylthio)-1-(4-(thiophen-3-yl)piperidin-1-yl)ethanone
CID 71786985
1,1-Dimethylethyl spiro[benzo[b]thiophene-3(2H),4'-piperidine]-1'-carboxylate
CID 19366916
Tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate
CID 53420459
4-[4-[(4-Fluorophenyl)-(4-methylthiophen-2-yl)methylidene]piperidin-1-yl]-1-piperidin-1-ylbutan-1-one
CID 9850741
4-[4-[(4-Fluorophenyl)-(4-methylthiophen-2-yl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 9913861

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate (CID 174674202) is tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cc2csc(-c3cccc(F)c3)c2)C1.
What is the InChIKey of tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is CYHROOVTNJLRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO2S/c1-21(2,3)25-20(24)23-9-5-6-15(13-23)10-16-11-19(26-14-16)17-7-4-8-18(22)12-17/h4,7-8,11-12,14-15H,5-6,9-10,13H2,1-3H3.
What are the key properties of tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 174674202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).