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

C12H19FN2O4 — CID 81298275

IUPACethyl 2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate
SMILESCCCCC1(C)NC(=O)N(C(F)C(=O)OCC)C1=O
InChIInChI=1S/C12H19FN2O4/c1-4-6-7-12(3)10(17)15(11(18)14-12)8(13)9(16)19-5-2/h8H,4-7H2,1-3H3,(H,14,18)
InChIKeyVGOKJMCDAXJLHQ-UHFFFAOYSA-N
MW274.29 g/mol
LogP1.35
Rot. Bonds6

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

ethyl 2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate (PubChem CID 81298275) has the molecular formula C12H19FN2O4 and a molecular weight of 274.29 g/mol. Its IUPAC name is ethyl 2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate
PubChem CID81298275
Molecular FormulaC12H19FN2O4
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Nameethyl 2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate
SMILESCCCCC1(C)NC(=O)N(C(F)C(=O)OCC)C1=O
InChIInChI=1S/C12H19FN2O4/c1-4-6-7-12(3)10(17)15(11(18)14-12)8(13)9(16)19-5-2/h8H,4-7H2,1-3H3,(H,14,18)
InChIKeyVGOKJMCDAXJLHQ-UHFFFAOYSA-N
XLogP1.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.35
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-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate (CID 81298275) is ethyl 2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate is CCCCC1(C)NC(=O)N(C(F)C(=O)OCC)C1=O.
What is the InChIKey of ethyl 2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate?
The InChIKey is VGOKJMCDAXJLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O4/c1-4-6-7-12(3)10(17)15(11(18)14-12)8(13)9(16)19-5-2/h8H,4-7H2,1-3H3,(H,14,18).
What are the key properties of ethyl 2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate?
ethyl 2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate has a molecular weight of 274.29 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-fluoroacetate is sourced from PubChem (CID 81298275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).