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

C9H14N2O4 — CID 7326209

IUPAC4-(4-formylpiperazin-1-yl)-4-oxobutanoic acid
SMILESO=CN1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C9H14N2O4/c12-7-10-3-5-11(6-4-10)8(13)1-2-9(14)15/h7H,1-6H2,(H,14,15)
InChIKeyNPJBQCCDNOEQAE-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.85
Rot. Bonds4

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

4-(4-formylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 7326209) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4-(4-formylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-formylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID7326209
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name4-(4-formylpiperazin-1-yl)-4-oxobutanoic acid
SMILESO=CN1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C9H14N2O4/c12-7-10-3-5-11(6-4-10)8(13)1-2-9(14)15/h7H,1-6H2,(H,14,15)
InChIKeyNPJBQCCDNOEQAE-UHFFFAOYSA-N
XLogP-0.85
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-formylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-formylpiperazin-1-yl)-4-oxobutanoic acid (CID 7326209) is 4-(4-formylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-formylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-formylpiperazin-1-yl)-4-oxobutanoic acid is O=CN1CCN(C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-(4-formylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is NPJBQCCDNOEQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c12-7-10-3-5-11(6-4-10)8(13)1-2-9(14)15/h7H,1-6H2,(H,14,15).
What are the key properties of 4-(4-formylpiperazin-1-yl)-4-oxobutanoic acid?
4-(4-formylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 7326209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).