ethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate

C10H15F3N2O3 — CID 57201281

IUPACethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate
SMILESCCOC(=O)CC(=O)N1CC(F)N(C)C(F)C1F
InChIInChI=1S/C10H15F3N2O3/c1-3-18-8(17)4-7(16)15-5-6(11)14(2)9(12)10(15)13/h6,9-10H,3-5H2,1-2H3
InChIKeyUHBFMGQIZPFGDI-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.60
Rot. Bonds3

About ethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate

ethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate (PubChem CID 57201281) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is ethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate
PubChem CID57201281
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Nameethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate
SMILESCCOC(=O)CC(=O)N1CC(F)N(C)C(F)C1F
InChIInChI=1S/C10H15F3N2O3/c1-3-18-8(17)4-7(16)15-5-6(11)14(2)9(12)10(15)13/h6,9-10H,3-5H2,1-2H3
InChIKeyUHBFMGQIZPFGDI-UHFFFAOYSA-N
XLogP0.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate (CID 57201281) is ethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate is CCOC(=O)CC(=O)N1CC(F)N(C)C(F)C1F.
What is the InChIKey of ethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate?
The InChIKey is UHBFMGQIZPFGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3/c1-3-18-8(17)4-7(16)15-5-6(11)14(2)9(12)10(15)13/h6,9-10H,3-5H2,1-2H3.
What are the key properties of ethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate?
ethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate has a molecular weight of 268.23 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate is sourced from PubChem (CID 57201281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).