methyl 4-[2-[3-(methoxymethyl)-2-oxoimidazolidin-1-yl]ethylamino]-4-oxobut-2-enoate

C12H19N3O5 — CID 54441096

IUPACmethyl 4-[2-[3-(methoxymethyl)-2-oxoimidazolidin-1-yl]ethylamino]-4-oxobut-2-enoate
SMILESCOCN1CCN(CCNC(=O)C=CC(=O)OC)C1=O
InChIInChI=1S/C12H19N3O5/c1-19-9-15-8-7-14(12(15)18)6-5-13-10(16)3-4-11(17)20-2/h3-4H,5-9H2,1-2H3,(H,13,16)
InChIKeyWODLZSGMWJMBPH-UHFFFAOYSA-N
MW285.30 g/mol
LogP-0.83
Rot. Bonds7

About methyl 4-[2-[3-(methoxymethyl)-2-oxoimidazolidin-1-yl]ethylamino]-4-oxobut-2-enoate

methyl 4-[2-[3-(methoxymethyl)-2-oxoimidazolidin-1-yl]ethylamino]-4-oxobut-2-enoate (PubChem CID 54441096) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 4-[2-[3-(methoxymethyl)-2-oxoimidazolidin-1-yl]ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(methoxymethyl)-2-oxoimidazolidin-1-yl]ethylamino]-4-oxobut-2-enoate
PubChem CID54441096
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Namemethyl 4-[2-[3-(methoxymethyl)-2-oxoimidazolidin-1-yl]ethylamino]-4-oxobut-2-enoate
SMILESCOCN1CCN(CCNC(=O)C=CC(=O)OC)C1=O
InChIInChI=1S/C12H19N3O5/c1-19-9-15-8-7-14(12(15)18)6-5-13-10(16)3-4-11(17)20-2/h3-4H,5-9H2,1-2H3,(H,13,16)
InChIKeyWODLZSGMWJMBPH-UHFFFAOYSA-N
XLogP-0.83
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(methoxymethyl)-2-oxoimidazolidin-1-yl]ethylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl 4-[2-[3-(methoxymethyl)-2-oxoimidazolidin-1-yl]ethylamino]-4-oxobut-2-enoate (CID 54441096) is methyl 4-[2-[3-(methoxymethyl)-2-oxoimidazolidin-1-yl]ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-[2-[3-(methoxymethyl)-2-oxoimidazolidin-1-yl]ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-[2-[3-(methoxymethyl)-2-oxoimidazolidin-1-yl]ethylamino]-4-oxobut-2-enoate is COCN1CCN(CCNC(=O)C=CC(=O)OC)C1=O.
What is the InChIKey of methyl 4-[2-[3-(methoxymethyl)-2-oxoimidazolidin-1-yl]ethylamino]-4-oxobut-2-enoate?
The InChIKey is WODLZSGMWJMBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-19-9-15-8-7-14(12(15)18)6-5-13-10(16)3-4-11(17)20-2/h3-4H,5-9H2,1-2H3,(H,13,16).
What are the key properties of methyl 4-[2-[3-(methoxymethyl)-2-oxoimidazolidin-1-yl]ethylamino]-4-oxobut-2-enoate?
methyl 4-[2-[3-(methoxymethyl)-2-oxoimidazolidin-1-yl]ethylamino]-4-oxobut-2-enoate has a molecular weight of 285.30 g/mol, XLogP of -0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(methoxymethyl)-2-oxoimidazolidin-1-yl]ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 54441096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).