4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid

C11H18N2O5 — CID 6420659

IUPAC4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCCOC(=O)N1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C11H18N2O5/c1-2-18-11(17)13-7-5-12(6-8-13)9(14)3-4-10(15)16/h2-8H2,1H3,(H,15,16)
InChIKeyQJLXDKRZISVFJW-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.15
Rot. Bonds4

About 4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid

4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 6420659) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID6420659
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCCOC(=O)N1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C11H18N2O5/c1-2-18-11(17)13-7-5-12(6-8-13)9(14)3-4-10(15)16/h2-8H2,1H3,(H,15,16)
InChIKeyQJLXDKRZISVFJW-UHFFFAOYSA-N
XLogP0.15
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid (CID 6420659) is 4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid is CCOC(=O)N1CCN(C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is QJLXDKRZISVFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-2-18-11(17)13-7-5-12(6-8-13)9(14)3-4-10(15)16/h2-8H2,1H3,(H,15,16).
What are the key properties of 4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid?
4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 258.27 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 6420659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).