tert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate

C16H22BrNO2S — CID 59121847

IUPACtert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate
SMILESC=C(c1sccc1Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H22BrNO2S/c1-11(14-13(17)7-10-21-14)12-5-8-18(9-6-12)15(19)20-16(2,3)4/h7,10,12H,1,5-6,8-9H2,2-4H3
InChIKeyYQQJDFONTSQYDR-UHFFFAOYSA-N
MW372.33 g/mol
LogP5.17
Rot. Bonds2

About tert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate

tert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate (PubChem CID 59121847) has the molecular formula C16H22BrNO2S and a molecular weight of 372.33 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate
PubChem CID59121847
Molecular FormulaC16H22BrNO2S
Molecular Weight372.33 g/mol
Exact Mass371.06
IUPAC Nametert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate
SMILESC=C(c1sccc1Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H22BrNO2S/c1-11(14-13(17)7-10-21-14)12-5-8-18(9-6-12)15(19)20-16(2,3)4/h7,10,12H,1,5-6,8-9H2,2-4H3
InChIKeyYQQJDFONTSQYDR-UHFFFAOYSA-N
XLogP5.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.33
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate
CID 91125867
Tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]piperidine-1-carboxylate
CID 132221512
Tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate
CID 166519232
Tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate
CID 174674202
tert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine-1-carboxylate
CID 17800040
1-Tert-butoxycarbonyl-4-[2-(3-methylsulfonyl-2-thienyl)ethyl]piperidine
CID 22678320
Tert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate
CID 54504948
Tert-butyl 4-[1-(3-bromothiophen-2-yl)-2-hydroxyethenyl]piperidine-1-carboxylate
CID 57722551
Tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate
CID 58179516
Tert-butyl 4-(thiophen-2-yl)piperidine-1-carboxylate
CID 58179661
Tert-butyl 4-(3-methylthiophen-2-yl)piperidine-1-carboxylate
CID 58293786
Tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate
CID 58293787

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate (CID 59121847) is tert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate is C=C(c1sccc1Br)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate?
The InChIKey is YQQJDFONTSQYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2S/c1-11(14-13(17)7-10-21-14)12-5-8-18(9-6-12)15(19)20-16(2,3)4/h7,10,12H,1,5-6,8-9H2,2-4H3.
What are the key properties of tert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate has a molecular weight of 372.33 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 59121847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).