methyl 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoate

C12H18N2O4 — CID 23505506

IUPACmethyl 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoate
SMILESC=C(CN1C(=O)CN(CCCC)C1=O)C(=O)OC
InChIInChI=1S/C12H18N2O4/c1-4-5-6-13-8-10(15)14(12(13)17)7-9(2)11(16)18-3/h2,4-8H2,1,3H3
InChIKeyUNZZGOMYRPTZGY-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.78
Rot. Bonds6

About methyl 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoate

methyl 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoate (PubChem CID 23505506) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoate
PubChem CID23505506
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoate
SMILESC=C(CN1C(=O)CN(CCCC)C1=O)C(=O)OC
InChIInChI=1S/C12H18N2O4/c1-4-5-6-13-8-10(15)14(12(13)17)7-9(2)11(16)18-3/h2,4-8H2,1,3H3
InChIKeyUNZZGOMYRPTZGY-UHFFFAOYSA-N
XLogP0.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-Methylprop-2-enoyl)-2-oxoimidazolidin-1-yl]ethyl 2-methylprop-2-enoate
CID 11032793
2-[(3-Butyl-2,4-dioxoimidazolidin-1-yl)methyl]prop-2-enoic acid
CID 23505531
1-[3-(2-Methylprop-2-enoyl)-2-oxoimidazolidin-1-yl]ethyl 2-methylprop-2-enoate
CID 70015417
4-(3-Methyl-2,4,5-trioxoimidazolidin-1-yl)butan-2-yl 2-methylprop-2-enoate
CID 139973002
1-[3-(1-Methoxyethyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl 2-methylprop-2-enoate
CID 139973005
3-[3-[3-(2-Methylprop-2-enoyloxy)propyl]-2,4,5-trioxoimidazolidin-1-yl]propyl 2-methylprop-2-enoate
CID 139973012
3-(3-Methyl-2,4,5-trioxoimidazolidin-1-yl)propyl 2-methylprop-2-enoate
CID 139973017
4-[3-[3-(2-Methylprop-2-enoyloxy)butyl]-2,4,5-trioxoimidazolidin-1-yl]butan-2-yl 2-methylprop-2-enoate
CID 139973022
1-(2,4,5-Trioxo-3-propan-2-ylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate
CID 139973036
4-(3-Methyl-2,4,5-trioxoimidazolidin-1-yl)butyl 2-methylprop-2-enoate
CID 139973044
1-(2,4,5-Trioxo-3-propylimidazolidin-1-yl)ethyl 2-methylprop-2-enoate
CID 139973048
1-(3-Methyl-2,4,5-trioxoimidazolidin-1-yl)ethyl 2-methylprop-2-enoate
CID 139973058

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoate (CID 23505506) is methyl 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoate is C=C(CN1C(=O)CN(CCCC)C1=O)C(=O)OC.
What is the InChIKey of methyl 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoate?
The InChIKey is UNZZGOMYRPTZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-5-6-13-8-10(15)14(12(13)17)7-9(2)11(16)18-3/h2,4-8H2,1,3H3.
What are the key properties of methyl 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoate?
methyl 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoate has a molecular weight of 254.29 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 23505506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).