3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid

C14H20BrNO3 — CID 104654096

IUPAC3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid
SMILESCC(c1ccc(Br)o1)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C14H20BrNO3/c1-10(12-5-6-13(15)19-12)16-8-2-3-11(9-16)4-7-14(17)18/h5-6,10-11H,2-4,7-9H2,1H3,(H,17,18)
InChIKeyNEPHAIBLUUMUPV-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.68
Rot. Bonds5

About 3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid

3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid (PubChem CID 104654096) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid
PubChem CID104654096
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid
SMILESCC(c1ccc(Br)o1)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C14H20BrNO3/c1-10(12-5-6-13(15)19-12)16-8-2-3-11(9-16)4-7-14(17)18/h5-6,10-11H,2-4,7-9H2,1H3,(H,17,18)
InChIKeyNEPHAIBLUUMUPV-UHFFFAOYSA-N
XLogP3.68
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65071978
3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65072129
3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65072375
3-[1-(1-cyclopropylethyl)piperidin-3-yl]propanoic acid
CID 65071823
3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid
CID 107711629
3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101328
3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid
CID 122101015
3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101314
5-[1-(3-hydroxypiperidin-1-yl)ethyl]furan-2-carboxylic acid
CID 79083924
N-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide
CID 100848930
1-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 104653772
3-(1-heptan-3-ylpiperidin-3-yl)propanoic acid
CID 65072281

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid (CID 104654096) is 3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid is CC(c1ccc(Br)o1)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid?
The InChIKey is NEPHAIBLUUMUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-10(12-5-6-13(15)19-12)16-8-2-3-11(9-16)4-7-14(17)18/h5-6,10-11H,2-4,7-9H2,1H3,(H,17,18).
What are the key properties of 3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid?
3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid has a molecular weight of 330.22 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 104654096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).