methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate

C13H18N2O7 — CID 21312566

IUPACmethyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)C(=O)N(CCCC(=O)OC)C1=O
InChIInChI=1S/C13H18N2O7/c1-21-9(16)5-3-7-14-11(18)12(19)15(13(14)20)8-4-6-10(17)22-2/h3-8H2,1-2H3
InChIKeyJXKKKMGRWLAXRE-UHFFFAOYSA-N
MW314.29 g/mol
LogP-0.32
Rot. Bonds8

About methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate

methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate (PubChem CID 21312566) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate
PubChem CID21312566
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Namemethyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)C(=O)N(CCCC(=O)OC)C1=O
InChIInChI=1S/C13H18N2O7/c1-21-9(16)5-3-7-14-11(18)12(19)15(13(14)20)8-4-6-10(17)22-2/h3-8H2,1-2H3
InChIKeyJXKKKMGRWLAXRE-UHFFFAOYSA-N
XLogP-0.32
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate
CID 101160848
methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate
CID 43378323
dimethyl tricosanedioate
CID 12632762
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;stannane
CID 173290076
methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate
CID 55138801
methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate
CID 7757208
methyl 4-(4-methyl-2,3-dioxopyrazin-1-yl)butanoate
CID 62929432
dimethyl hexanedioate;molecular hydrogen
CID 173272620

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate?
The IUPAC name of methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate (CID 21312566) is methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate is COC(=O)CCCN1C(=O)C(=O)N(CCCC(=O)OC)C1=O.
What is the InChIKey of methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate?
The InChIKey is JXKKKMGRWLAXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O7/c1-21-9(16)5-3-7-14-11(18)12(19)15(13(14)20)8-4-6-10(17)22-2/h3-8H2,1-2H3.
What are the key properties of methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate?
methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate has a molecular weight of 314.29 g/mol, XLogP of -0.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate is sourced from PubChem (CID 21312566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).