4-[4-(3-carboxypropanoyl)piperazin-1-yl]-4-oxobutanoic acid

C12H18N2O6 — CID 10379232

IUPAC4-[4-(3-carboxypropanoyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C12H18N2O6/c15-9(1-3-11(17)18)13-5-7-14(8-6-13)10(16)2-4-12(19)20/h1-8H2,(H,17,18)(H,19,20)
InChIKeyKHSXKNBMCTULKW-UHFFFAOYSA-N
MW286.28 g/mol
LogP-0.61
Rot. Bonds6

About 4-[4-(3-carboxypropanoyl)piperazin-1-yl]-4-oxobutanoic acid

4-[4-(3-carboxypropanoyl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 10379232) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-[4-(3-carboxypropanoyl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3-carboxypropanoyl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID10379232
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name4-[4-(3-carboxypropanoyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C12H18N2O6/c15-9(1-3-11(17)18)13-5-7-14(8-6-13)10(16)2-4-12(19)20/h1-8H2,(H,17,18)(H,19,20)
InChIKeyKHSXKNBMCTULKW-UHFFFAOYSA-N
XLogP-0.61
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-carboxypropanoyl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(3-carboxypropanoyl)piperazin-1-yl]-4-oxobutanoic acid (CID 10379232) is 4-[4-(3-carboxypropanoyl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3-carboxypropanoyl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(3-carboxypropanoyl)piperazin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCN(C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[4-(3-carboxypropanoyl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is KHSXKNBMCTULKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c15-9(1-3-11(17)18)13-5-7-14(8-6-13)10(16)2-4-12(19)20/h1-8H2,(H,17,18)(H,19,20).
What are the key properties of 4-[4-(3-carboxypropanoyl)piperazin-1-yl]-4-oxobutanoic acid?
4-[4-(3-carboxypropanoyl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 286.28 g/mol, XLogP of -0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-carboxypropanoyl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 10379232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).