ethyl 2,5-dimethyl-4-[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate

C17H21N3O6 — CID 7975598

IUPACethyl 2,5-dimethyl-4-[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)C(=O)N(C(C)C)C1=O
InChIInChI=1S/C17H21N3O6/c1-6-26-16(24)13-10(5)18-9(4)12(13)11(21)7-19-14(22)15(23)20(8(2)3)17(19)25/h8,18H,6-7H2,1-5H3
InChIKeyPBJHJBCYYYSMLK-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.19
Rot. Bonds6

About ethyl 2,5-dimethyl-4-[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 7975598) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
PubChem CID7975598
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Nameethyl 2,5-dimethyl-4-[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)C(=O)N(C(C)C)C1=O
InChIInChI=1S/C17H21N3O6/c1-6-26-16(24)13-10(5)18-9(4)12(13)11(21)7-19-14(22)15(23)20(8(2)3)17(19)25/h8,18H,6-7H2,1-5H3
InChIKeyPBJHJBCYYYSMLK-UHFFFAOYSA-N
XLogP1.19
TPSA116.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 7799796
ethyl 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2648976
ethyl 2,5-dimethyl-4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 7850080
1-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7975596
ethyl 5-[2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7823945
ethyl 4-[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 5217288
ethyl 2,5-dimethyl-4-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 7181492
ethyl 4-methyl-2-oxo-6-[(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55402257
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7917535
ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8543042
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate (CID 7975598) is ethyl 2,5-dimethyl-4-[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)C(=O)N(C(C)C)C1=O.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is PBJHJBCYYYSMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-6-26-16(24)13-10(5)18-9(4)12(13)11(21)7-19-14(22)15(23)20(8(2)3)17(19)25/h8,18H,6-7H2,1-5H3.
What are the key properties of ethyl 2,5-dimethyl-4-[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7975598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).