ethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate

C18H23N3O6 — CID 2574381

IUPACethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)c1C
InChIInChI=1S/C18H23N3O6/c1-6-27-17(25)13-10(4)14(19-11(13)5)12(22)8-21-16(24)15(23)20(18(21)26)7-9(2)3/h9,19H,6-8H2,1-5H3
InChIKeyGNFMDBZQYXCWGH-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.44
Rot. Bonds7

About ethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 2574381) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID2574381
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Nameethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)c1C
InChIInChI=1S/C18H23N3O6/c1-6-27-17(25)13-10(4)14(19-11(13)5)12(22)8-21-16(24)15(23)20(18(21)26)7-9(2)3/h9,19H,6-8H2,1-5H3
InChIKeyGNFMDBZQYXCWGH-UHFFFAOYSA-N
XLogP1.44
TPSA116.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate (CID 2574381) is ethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is GNFMDBZQYXCWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-6-27-17(25)13-10(4)14(19-11(13)5)12(22)8-21-16(24)15(23)20(18(21)26)7-9(2)3/h9,19H,6-8H2,1-5H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2574381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).