ethyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate

C9H13FN2O4 — CID 81296328

IUPACethyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)N1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C9H13FN2O4/c1-4-16-6(13)5(10)12-7(14)9(2,3)11-8(12)15/h5H,4H2,1-3H3,(H,11,15)
InChIKeyOGAZLVQPTDMFRB-UHFFFAOYSA-N
MW232.21 g/mol
LogP0.18
Rot. Bonds3

About ethyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate

ethyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate (PubChem CID 81296328) has the molecular formula C9H13FN2O4 and a molecular weight of 232.21 g/mol. Its IUPAC name is ethyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate
PubChem CID81296328
Molecular FormulaC9H13FN2O4
Molecular Weight232.21 g/mol
Exact Mass232.09
IUPAC Nameethyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)N1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C9H13FN2O4/c1-4-16-6(13)5(10)12-7(14)9(2,3)11-8(12)15/h5H,4H2,1-3H3,(H,11,15)
InChIKeyOGAZLVQPTDMFRB-UHFFFAOYSA-N
XLogP0.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate (CID 81296328) is ethyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate is CCOC(=O)C(F)N1C(=O)NC(C)(C)C1=O.
What is the InChIKey of ethyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate?
The InChIKey is OGAZLVQPTDMFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O4/c1-4-16-6(13)5(10)12-7(14)9(2,3)11-8(12)15/h5H,4H2,1-3H3,(H,11,15).
What are the key properties of ethyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate?
ethyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate has a molecular weight of 232.21 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate is sourced from PubChem (CID 81296328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).