methyl 3-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]propanoate

C13H14N2O4 — CID 70077589

IUPACmethyl 3-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2CC(=O)NC2=O)cc1
InChIInChI=1S/C13H14N2O4/c1-19-12(17)7-4-9-2-5-10(6-3-9)15-8-11(16)14-13(15)18/h2-3,5-6H,4,7-8H2,1H3,(H,14,16,18)
InChIKeyMJTZJINGMCVOAA-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.85
Rot. Bonds4

About methyl 3-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]propanoate

methyl 3-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]propanoate (PubChem CID 70077589) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 3-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]propanoate
PubChem CID70077589
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namemethyl 3-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2CC(=O)NC2=O)cc1
InChIInChI=1S/C13H14N2O4/c1-19-12(17)7-4-9-2-5-10(6-3-9)15-8-11(16)14-13(15)18/h2-3,5-6H,4,7-8H2,1H3,(H,14,16,18)
InChIKeyMJTZJINGMCVOAA-UHFFFAOYSA-N
XLogP0.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-propylphenyl)imidazolidine-2,4-dione
CID 79777361
methyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate
CID 174344173
methyl 3-[4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]phenyl]propanoate
CID 168675500
methyl 3-[4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)phenyl]propanoate
CID 168717232
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
methyl 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 18943654
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoate
CID 57083346
methyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate
CID 162042790
methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride
CID 18991098

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]propanoate (CID 70077589) is methyl 3-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]propanoate is COC(=O)CCc1ccc(N2CC(=O)NC2=O)cc1.
What is the InChIKey of methyl 3-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]propanoate?
The InChIKey is MJTZJINGMCVOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-19-12(17)7-4-9-2-5-10(6-3-9)15-8-11(16)14-13(15)18/h2-3,5-6H,4,7-8H2,1H3,(H,14,16,18).
What are the key properties of methyl 3-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]propanoate?
methyl 3-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]propanoate has a molecular weight of 262.26 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]propanoate is sourced from PubChem (CID 70077589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).