[2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate

C16H17FN2O5 — CID 8807150

IUPAC[2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
SMILESCC1(C)NC(=O)N(CCC(=O)OCC(=O)c2cccc(F)c2)C1=O
InChIInChI=1S/C16H17FN2O5/c1-16(2)14(22)19(15(23)18-16)7-6-13(21)24-9-12(20)10-4-3-5-11(17)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,18,23)
InChIKeyGXWSGHQJPBXXEO-UHFFFAOYSA-N
MW336.32 g/mol
LogP1.27
Rot. Bonds6

About [2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate

[2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate (PubChem CID 8807150) has the molecular formula C16H17FN2O5 and a molecular weight of 336.32 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
PubChem CID8807150
Molecular FormulaC16H17FN2O5
Molecular Weight336.32 g/mol
Exact Mass336.11
IUPAC Name[2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
SMILESCC1(C)NC(=O)N(CCC(=O)OCC(=O)c2cccc(F)c2)C1=O
InChIInChI=1S/C16H17FN2O5/c1-16(2)14(22)19(15(23)18-16)7-6-13(21)24-9-12(20)10-4-3-5-11(17)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,18,23)
InChIKeyGXWSGHQJPBXXEO-UHFFFAOYSA-N
XLogP1.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-fluorophenyl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8677358
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8658065
[2-(3-fluorophenyl)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8675806
[2-(2-methoxyphenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657099
[2-(3-fluorophenyl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8675803
3-(4-fluorophenoxy)propyl 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 46815141
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8631154
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7546006
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703358
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2078054
[2-(1-adamantyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8656894
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657693

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate (CID 8807150) is [2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The canonical SMILES for [2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate is CC1(C)NC(=O)N(CCC(=O)OCC(=O)c2cccc(F)c2)C1=O.
What is the InChIKey of [2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The InChIKey is GXWSGHQJPBXXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5/c1-16(2)14(22)19(15(23)18-16)7-6-13(21)24-9-12(20)10-4-3-5-11(17)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,18,23).
What are the key properties of [2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
[2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate has a molecular weight of 336.32 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate is sourced from PubChem (CID 8807150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).