2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid

C12H16BrNO3 — CID 117240855

IUPAC2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid
SMILESO=C(O)C(CN1CCCCC1)c1ccc(Br)o1
InChIInChI=1S/C12H16BrNO3/c13-11-5-4-10(17-11)9(12(15)16)8-14-6-2-1-3-7-14/h4-5,9H,1-3,6-8H2,(H,15,16)
InChIKeyNGNYHQXQEMKXEQ-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.70
Rot. Bonds4

About 2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid

2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid (PubChem CID 117240855) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid
PubChem CID117240855
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid
SMILESO=C(O)C(CN1CCCCC1)c1ccc(Br)o1
InChIInChI=1S/C12H16BrNO3/c13-11-5-4-10(17-11)9(12(15)16)8-14-6-2-1-3-7-14/h4-5,9H,1-3,6-8H2,(H,15,16)
InChIKeyNGNYHQXQEMKXEQ-UHFFFAOYSA-N
XLogP2.70
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid?
The IUPAC name of 2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid (CID 117240855) is 2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid?
The canonical SMILES for 2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid is O=C(O)C(CN1CCCCC1)c1ccc(Br)o1.
What is the InChIKey of 2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid?
The InChIKey is NGNYHQXQEMKXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c13-11-5-4-10(17-11)9(12(15)16)8-14-6-2-1-3-7-14/h4-5,9H,1-3,6-8H2,(H,15,16).
What are the key properties of 2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid?
2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-3-piperidin-1-ylpropanoic acid is sourced from PubChem (CID 117240855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).