3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid

C14H20BrNO2S — CID 102845006

IUPAC3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid
SMILESCc1sc(CN2CCCCC2CCC(=O)O)cc1Br
InChIInChI=1S/C14H20BrNO2S/c1-10-13(15)8-12(19-10)9-16-7-3-2-4-11(16)5-6-14(17)18/h8,11H,2-7,9H2,1H3,(H,17,18)
InChIKeyNDVXXGAGVTZVGB-UHFFFAOYSA-N
MW346.29 g/mol
LogP4.04
Rot. Bonds5

About 3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid

3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid (PubChem CID 102845006) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid
PubChem CID102845006
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid
SMILESCc1sc(CN2CCCCC2CCC(=O)O)cc1Br
InChIInChI=1S/C14H20BrNO2S/c1-10-13(15)8-12(19-10)9-16-7-3-2-4-11(16)5-6-14(17)18/h8,11H,2-7,9H2,1H3,(H,17,18)
InChIKeyNDVXXGAGVTZVGB-UHFFFAOYSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]methanamine
CID 102841560
3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid
CID 62215668
3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]propanoic acid
CID 62216318
3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid
CID 62215996
3-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-2-yl]propanoic acid
CID 62216991
3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 105372416
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 106818951
1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 102845084
3-[1-[(2,5-difluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62215995
3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
CID 65062672
3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid
CID 62217815
[(2S)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 103885780

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid (CID 102845006) is 3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid is Cc1sc(CN2CCCCC2CCC(=O)O)cc1Br.
What is the InChIKey of 3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid?
The InChIKey is NDVXXGAGVTZVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-10-13(15)8-12(19-10)9-16-7-3-2-4-11(16)5-6-14(17)18/h8,11H,2-7,9H2,1H3,(H,17,18).
What are the key properties of 3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid?
3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid has a molecular weight of 346.29 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 102845006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).