4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid

C12H18N2O4 — CID 79936010

IUPAC4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid
SMILESCCCN1CC(=O)N(CC(C)=CC(=O)O)CC1=O
InChIInChI=1S/C12H18N2O4/c1-3-4-13-7-11(16)14(8-10(13)15)6-9(2)5-12(17)18/h5H,3-4,6-8H2,1-2H3,(H,17,18)
InChIKeyFWWAKRCMLLHZAP-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.10
Rot. Bonds5

About 4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid

4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid (PubChem CID 79936010) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid
PubChem CID79936010
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid
SMILESCCCN1CC(=O)N(CC(C)=CC(=O)O)CC1=O
InChIInChI=1S/C12H18N2O4/c1-3-4-13-7-11(16)14(8-10(13)15)6-9(2)5-12(17)18/h5H,3-4,6-8H2,1-2H3,(H,17,18)
InChIKeyFWWAKRCMLLHZAP-UHFFFAOYSA-N
XLogP0.10
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid (CID 79936010) is 4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid is CCCN1CC(=O)N(CC(C)=CC(=O)O)CC1=O.
What is the InChIKey of 4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is FWWAKRCMLLHZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-4-13-7-11(16)14(8-10(13)15)6-9(2)5-12(17)18/h5H,3-4,6-8H2,1-2H3,(H,17,18).
What are the key properties of 4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid?
4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxo-4-propylpiperazin-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 79936010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).