ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate

C14H19Br2NO2S — CID 102844868

IUPACethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate
SMILESCCOC(=O)CC(c1cc(Br)c(Br)s1)N1CCCCC1
InChIInChI=1S/C14H19Br2NO2S/c1-2-19-13(18)9-11(17-6-4-3-5-7-17)12-8-10(15)14(16)20-12/h8,11H,2-7,9H2,1H3
InChIKeyKCXPKKRBAUUNLB-UHFFFAOYSA-N
MW425.19 g/mol
LogP4.75
Rot. Bonds5

About ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate

ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate (PubChem CID 102844868) has the molecular formula C14H19Br2NO2S and a molecular weight of 425.19 g/mol. Its IUPAC name is ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate
PubChem CID102844868
Molecular FormulaC14H19Br2NO2S
Molecular Weight425.19 g/mol
Exact Mass422.95
IUPAC Nameethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate
SMILESCCOC(=O)CC(c1cc(Br)c(Br)s1)N1CCCCC1
InChIInChI=1S/C14H19Br2NO2S/c1-2-19-13(18)9-11(17-6-4-3-5-7-17)12-8-10(15)14(16)20-12/h8,11H,2-7,9H2,1H3
InChIKeyKCXPKKRBAUUNLB-UHFFFAOYSA-N
XLogP4.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.19
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate
CID 102844870
ethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
CID 102844857
2-(4,5-dibromothiophen-2-yl)-2-piperidin-1-ylethanamine
CID 102838136
ethyl 3-(5-ethylthiophen-2-yl)-3-piperidin-1-ylpropanoate
CID 64541181
3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid
CID 102844853
ethyl 3-(2-bromophenyl)-3-piperidin-1-ylpropanoate
CID 64539908
ethyl 3-(2-bromo-5-chlorophenyl)-3-piperidin-1-ylpropanoate
CID 66157879
3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid
CID 102844841
ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate
CID 80535552
ethyl 3-(azepan-1-yl)-3-(3-methylimidazol-4-yl)propanoate
CID 66118425
2-(azocan-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102838255
ethyl 3-(5-bromo-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
CID 64528994

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate?
The IUPAC name of ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate (CID 102844868) is ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate.
What is the SMILES notation for ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate?
The canonical SMILES for ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate is CCOC(=O)CC(c1cc(Br)c(Br)s1)N1CCCCC1.
What is the InChIKey of ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate?
The InChIKey is KCXPKKRBAUUNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO2S/c1-2-19-13(18)9-11(17-6-4-3-5-7-17)12-8-10(15)14(16)20-12/h8,11H,2-7,9H2,1H3.
What are the key properties of ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate?
ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate has a molecular weight of 425.19 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate is sourced from PubChem (CID 102844868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).