1-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate

C12H16N2O5 — CID 139973036

IUPAC1-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)N1C(=O)C(=O)N(C(C)C)C1=O
InChIInChI=1S/C12H16N2O5/c1-6(2)11(17)19-8(5)14-10(16)9(15)13(7(3)4)12(14)18/h7-8H,1H2,2-5H3
InChIKeyBMMBWQDQYIMKRM-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.65
Rot. Bonds4

About 1-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate

1-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate (PubChem CID 139973036) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate
PubChem CID139973036
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name1-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)N1C(=O)C(=O)N(C(C)C)C1=O
InChIInChI=1S/C12H16N2O5/c1-6(2)11(17)19-8(5)14-10(16)9(15)13(7(3)4)12(14)18/h7-8H,1H2,2-5H3
InChIKeyBMMBWQDQYIMKRM-UHFFFAOYSA-N
XLogP0.65
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate (CID 139973036) is 1-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)N1C(=O)C(=O)N(C(C)C)C1=O.
What is the InChIKey of 1-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is BMMBWQDQYIMKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-6(2)11(17)19-8(5)14-10(16)9(15)13(7(3)4)12(14)18/h7-8H,1H2,2-5H3.
What are the key properties of 1-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate?
1-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 268.27 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139973036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).