3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid

C13H18BrNO2S — CID 62215668

IUPAC3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1Cc1cc(Br)cs1
InChIInChI=1S/C13H18BrNO2S/c14-10-7-12(18-9-10)8-15-6-2-1-3-11(15)4-5-13(16)17/h7,9,11H,1-6,8H2,(H,16,17)
InChIKeyMGNLRDSDHHHVSR-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.73
Rot. Bonds5

About 3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid

3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid (PubChem CID 62215668) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid
PubChem CID62215668
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1Cc1cc(Br)cs1
InChIInChI=1S/C13H18BrNO2S/c14-10-7-12(18-9-10)8-15-6-2-1-3-11(15)4-5-13(16)17/h7,9,11H,1-6,8H2,(H,16,17)
InChIKeyMGNLRDSDHHHVSR-UHFFFAOYSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(4-bromo-5-methylthiophen-2-yl)methyl]piperidin-2-yl]propanoic acid
CID 102845006
3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid
CID 62215996
2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444765
3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]propanoic acid
CID 62216318
3-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-2-yl]propanoic acid
CID 62216991
3-[1-[(2,5-difluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62215995
3-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62217691
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 106818951
3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 105372416
N-[(4-bromothiophen-2-yl)methyl]-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 110898936
(3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 129368760
3-[1-(pyridin-3-ylmethyl)piperidin-2-yl]propanoic acid
CID 62215820

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid (CID 62215668) is 3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid is O=C(O)CCC1CCCCN1Cc1cc(Br)cs1.
What is the InChIKey of 3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid?
The InChIKey is MGNLRDSDHHHVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c14-10-7-12(18-9-10)8-15-6-2-1-3-11(15)4-5-13(16)17/h7,9,11H,1-6,8H2,(H,16,17).
What are the key properties of 3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid?
3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid has a molecular weight of 332.26 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 62215668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).