methyl 2-methyl-3-[3-(4-methyl-1,3-dioxopent-4-en-2-yl)-2-oxoimidazolidin-1-yl]propanoate

C14H20N2O5 — CID 23374738

IUPACmethyl 2-methyl-3-[3-(4-methyl-1,3-dioxopent-4-en-2-yl)-2-oxoimidazolidin-1-yl]propanoate
SMILESC=C(C)C(=O)C(C=O)N1CCN(CC(C)C(=O)OC)C1=O
InChIInChI=1S/C14H20N2O5/c1-9(2)12(18)11(8-17)16-6-5-15(14(16)20)7-10(3)13(19)21-4/h8,10-11H,1,5-7H2,2-4H3
InChIKeyXXCAMPBFPRDNQG-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.25
Rot. Bonds7

About methyl 2-methyl-3-[3-(4-methyl-1,3-dioxopent-4-en-2-yl)-2-oxoimidazolidin-1-yl]propanoate

methyl 2-methyl-3-[3-(4-methyl-1,3-dioxopent-4-en-2-yl)-2-oxoimidazolidin-1-yl]propanoate (PubChem CID 23374738) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 2-methyl-3-[3-(4-methyl-1,3-dioxopent-4-en-2-yl)-2-oxoimidazolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[3-(4-methyl-1,3-dioxopent-4-en-2-yl)-2-oxoimidazolidin-1-yl]propanoate
PubChem CID23374738
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Namemethyl 2-methyl-3-[3-(4-methyl-1,3-dioxopent-4-en-2-yl)-2-oxoimidazolidin-1-yl]propanoate
SMILESC=C(C)C(=O)C(C=O)N1CCN(CC(C)C(=O)OC)C1=O
InChIInChI=1S/C14H20N2O5/c1-9(2)12(18)11(8-17)16-6-5-15(14(16)20)7-10(3)13(19)21-4/h8,10-11H,1,5-7H2,2-4H3
InChIKeyXXCAMPBFPRDNQG-UHFFFAOYSA-N
XLogP0.25
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[3-(4-methyl-1,3-dioxopent-4-en-2-yl)-2-oxoimidazolidin-1-yl]propanoate?
The IUPAC name of methyl 2-methyl-3-[3-(4-methyl-1,3-dioxopent-4-en-2-yl)-2-oxoimidazolidin-1-yl]propanoate (CID 23374738) is methyl 2-methyl-3-[3-(4-methyl-1,3-dioxopent-4-en-2-yl)-2-oxoimidazolidin-1-yl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[3-(4-methyl-1,3-dioxopent-4-en-2-yl)-2-oxoimidazolidin-1-yl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[3-(4-methyl-1,3-dioxopent-4-en-2-yl)-2-oxoimidazolidin-1-yl]propanoate is C=C(C)C(=O)C(C=O)N1CCN(CC(C)C(=O)OC)C1=O.
What is the InChIKey of methyl 2-methyl-3-[3-(4-methyl-1,3-dioxopent-4-en-2-yl)-2-oxoimidazolidin-1-yl]propanoate?
The InChIKey is XXCAMPBFPRDNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9(2)12(18)11(8-17)16-6-5-15(14(16)20)7-10(3)13(19)21-4/h8,10-11H,1,5-7H2,2-4H3.
What are the key properties of methyl 2-methyl-3-[3-(4-methyl-1,3-dioxopent-4-en-2-yl)-2-oxoimidazolidin-1-yl]propanoate?
methyl 2-methyl-3-[3-(4-methyl-1,3-dioxopent-4-en-2-yl)-2-oxoimidazolidin-1-yl]propanoate has a molecular weight of 296.32 g/mol, XLogP of 0.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[3-(4-methyl-1,3-dioxopent-4-en-2-yl)-2-oxoimidazolidin-1-yl]propanoate is sourced from PubChem (CID 23374738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).