3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid

C13H18BrNO2S — CID 84609467

IUPAC3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid
SMILESO=C(O)CC(CN1CCCCC1)c1ccc(Br)s1
InChIInChI=1S/C13H18BrNO2S/c14-12-5-4-11(18-12)10(8-13(16)17)9-15-6-2-1-3-7-15/h4-5,10H,1-3,6-9H2,(H,16,17)
InChIKeyGTWCDSUKEBAMJV-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.55
Rot. Bonds5

About 3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid

3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid (PubChem CID 84609467) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid
PubChem CID84609467
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid
SMILESO=C(O)CC(CN1CCCCC1)c1ccc(Br)s1
InChIInChI=1S/C13H18BrNO2S/c14-12-5-4-11(18-12)10(8-13(16)17)9-15-6-2-1-3-7-15/h4-5,10H,1-3,6-9H2,(H,16,17)
InChIKeyGTWCDSUKEBAMJV-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid?
The IUPAC name of 3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid (CID 84609467) is 3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid is O=C(O)CC(CN1CCCCC1)c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid?
The InChIKey is GTWCDSUKEBAMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c14-12-5-4-11(18-12)10(8-13(16)17)9-15-6-2-1-3-7-15/h4-5,10H,1-3,6-9H2,(H,16,17).
What are the key properties of 3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid?
3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid has a molecular weight of 332.26 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid is sourced from PubChem (CID 84609467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).