4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid

C13H16N2O5 — CID 565341

IUPAC4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C13H16N2O5/c16-11(3-4-12(17)18)14-5-7-15(8-6-14)13(19)10-2-1-9-20-10/h1-2,9H,3-8H2,(H,17,18)
InChIKeyPNEQJCQAOHOSJW-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.43
Rot. Bonds4

About 4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid

4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 565341) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID565341
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C13H16N2O5/c16-11(3-4-12(17)18)14-5-7-15(8-6-14)13(19)10-2-1-9-20-10/h1-2,9H,3-8H2,(H,17,18)
InChIKeyPNEQJCQAOHOSJW-UHFFFAOYSA-N
XLogP0.43
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid (CID 565341) is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is PNEQJCQAOHOSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-11(3-4-12(17)18)14-5-7-15(8-6-14)13(19)10-2-1-9-20-10/h1-2,9H,3-8H2,(H,17,18).
What are the key properties of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid?
4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 280.28 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 565341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).