3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid

C13H18BrNO2S — CID 102844853

IUPAC3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid
SMILESCc1sc(C(CC(=O)O)N2CCCCC2)cc1Br
InChIInChI=1S/C13H18BrNO2S/c1-9-10(14)7-12(18-9)11(8-13(16)17)15-5-3-2-4-6-15/h7,11H,2-6,8H2,1H3,(H,16,17)
InChIKeyCLFUCEAGDIDSIP-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.82
Rot. Bonds4

About 3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid

3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid (PubChem CID 102844853) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid
PubChem CID102844853
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid
SMILESCc1sc(C(CC(=O)O)N2CCCCC2)cc1Br
InChIInChI=1S/C13H18BrNO2S/c1-9-10(14)7-12(18-9)11(8-13(16)17)15-5-3-2-4-6-15/h7,11H,2-6,8H2,1H3,(H,16,17)
InChIKeyCLFUCEAGDIDSIP-UHFFFAOYSA-N
XLogP3.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azocan-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102838255
3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid
CID 64527523
ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate
CID 102844868
3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64527165
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
3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid
CID 102844841
3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid
CID 66480513
2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile
CID 102843232
3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 64527351
2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone
CID 102844195
3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 114078048

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid?
The IUPAC name of 3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid (CID 102844853) is 3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid?
The canonical SMILES for 3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid is Cc1sc(C(CC(=O)O)N2CCCCC2)cc1Br.
What is the InChIKey of 3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid?
The InChIKey is CLFUCEAGDIDSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-9-10(14)7-12(18-9)11(8-13(16)17)15-5-3-2-4-6-15/h7,11H,2-6,8H2,1H3,(H,16,17).
What are the key properties of 3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid?
3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid has a molecular weight of 332.26 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid is sourced from PubChem (CID 102844853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).