2-(2,5-dioxo-4-propylpiperazin-1-yl)-2-fluoroacetic acid

C9H13FN2O4 — CID 81297194

IUPAC2-(2,5-dioxo-4-propylpiperazin-1-yl)-2-fluoroacetic acid
SMILESCCCN1CC(=O)N(C(F)C(=O)O)CC1=O
InChIInChI=1S/C9H13FN2O4/c1-2-3-11-4-7(14)12(5-6(11)13)8(10)9(15)16/h8H,2-5H2,1H3,(H,15,16)
InChIKeyOPPFHGRWZZSFLS-UHFFFAOYSA-N
MW232.21 g/mol
LogP-0.55
Rot. Bonds4

About 2-(2,5-dioxo-4-propylpiperazin-1-yl)-2-fluoroacetic acid

2-(2,5-dioxo-4-propylpiperazin-1-yl)-2-fluoroacetic acid (PubChem CID 81297194) has the molecular formula C9H13FN2O4 and a molecular weight of 232.21 g/mol. Its IUPAC name is 2-(2,5-dioxo-4-propylpiperazin-1-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(2,5-dioxo-4-propylpiperazin-1-yl)-2-fluoroacetic acid
PubChem CID81297194
Molecular FormulaC9H13FN2O4
Molecular Weight232.21 g/mol
Exact Mass232.09
IUPAC Name2-(2,5-dioxo-4-propylpiperazin-1-yl)-2-fluoroacetic acid
SMILESCCCN1CC(=O)N(C(F)C(=O)O)CC1=O
InChIInChI=1S/C9H13FN2O4/c1-2-3-11-4-7(14)12(5-6(11)13)8(10)9(15)16/h8H,2-5H2,1H3,(H,15,16)
InChIKeyOPPFHGRWZZSFLS-UHFFFAOYSA-N
XLogP-0.55
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-4-propylpiperazin-1-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(2,5-dioxo-4-propylpiperazin-1-yl)-2-fluoroacetic acid (CID 81297194) is 2-(2,5-dioxo-4-propylpiperazin-1-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(2,5-dioxo-4-propylpiperazin-1-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(2,5-dioxo-4-propylpiperazin-1-yl)-2-fluoroacetic acid is CCCN1CC(=O)N(C(F)C(=O)O)CC1=O.
What is the InChIKey of 2-(2,5-dioxo-4-propylpiperazin-1-yl)-2-fluoroacetic acid?
The InChIKey is OPPFHGRWZZSFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O4/c1-2-3-11-4-7(14)12(5-6(11)13)8(10)9(15)16/h8H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-(2,5-dioxo-4-propylpiperazin-1-yl)-2-fluoroacetic acid?
2-(2,5-dioxo-4-propylpiperazin-1-yl)-2-fluoroacetic acid has a molecular weight of 232.21 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-4-propylpiperazin-1-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81297194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).