2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid

C13H18BrNO2S — CID 79606534

IUPAC2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid
SMILESCC(c1ccc(Br)s1)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C13H18BrNO2S/c1-9(11-2-3-12(14)18-11)15-6-4-10(5-7-15)8-13(16)17/h2-3,9-10H,4-8H2,1H3,(H,16,17)
InChIKeyKTUXWWQBMBFHKQ-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.76
Rot. Bonds4

About 2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid

2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid (PubChem CID 79606534) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid
PubChem CID79606534
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid
SMILESCC(c1ccc(Br)s1)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C13H18BrNO2S/c1-9(11-2-3-12(14)18-11)15-6-4-10(5-7-15)8-13(16)17/h2-3,9-10H,4-8H2,1H3,(H,16,17)
InChIKeyKTUXWWQBMBFHKQ-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606546
2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid
CID 79608935
2-[1-[1-(2-methoxyphenyl)ethyl]piperidin-4-yl]acetic acid
CID 79606010
N-[[1-[2-amino-1-(5-bromothiophen-2-yl)propyl]piperidin-4-yl]methyl]acetamide
CID 102736048
1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984851
2-[1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]piperidin-4-yl]acetic acid
CID 79606170
1-[(1S)-1-(5-bromothiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171276089
2-(5-bromothiophen-2-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 71994874
2-[1-(1-thiophen-2-ylpropyl)piperidin-4-yl]acetic acid
CID 79606686
2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210832
2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid
CID 79606465
2-[1-[1-(1-benzofuran-2-yl)ethyl]piperidin-4-yl]acetic acid
CID 79609925

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid (CID 79606534) is 2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid is CC(c1ccc(Br)s1)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is KTUXWWQBMBFHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-9(11-2-3-12(14)18-11)15-6-4-10(5-7-15)8-13(16)17/h2-3,9-10H,4-8H2,1H3,(H,16,17).
What are the key properties of 2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid?
2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 332.26 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 79606534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).