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

C21H27N3O6 — CID 7799796

IUPACethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)C(=O)N([C@@H]2CCCC[C@@H]2C)C1=O
InChIInChI=1S/C21H27N3O6/c1-5-30-20(28)17-13(4)22-12(3)16(17)15(25)10-23-18(26)19(27)24(21(23)29)14-9-7-6-8-11(14)2/h11,14,22H,5-10H2,1-4H3/t11-,14+/m0/s1
InChIKeyGECOURXUQRPFKU-SMDDNHRTSA-N
MW417.46 g/mol
LogP2.36
Rot. Bonds6

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

ethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 7799796) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID7799796
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Nameethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)C(=O)N([C@@H]2CCCC[C@@H]2C)C1=O
InChIInChI=1S/C21H27N3O6/c1-5-30-20(28)17-13(4)22-12(3)16(17)15(25)10-23-18(26)19(27)24(21(23)29)14-9-7-6-8-11(14)2/h11,14,22H,5-10H2,1-4H3/t11-,14+/m0/s1
InChIKeyGECOURXUQRPFKU-SMDDNHRTSA-N
XLogP2.36
TPSA116.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.36
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 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-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 7975598
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 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 7800605
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
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
N-methyl-2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800024
1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[(1R,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 7800200
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
N-tert-butyl-2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800012
ethyl 5-[2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7823945
1-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-[(1R,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 8607595

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate (CID 7799796) is ethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)C(=O)N([C@@H]2CCCC[C@@H]2C)C1=O.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is GECOURXUQRPFKU-SMDDNHRTSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-5-30-20(28)17-13(4)22-12(3)16(17)15(25)10-23-18(26)19(27)24(21(23)29)14-9-7-6-8-11(14)2/h11,14,22H,5-10H2,1-4H3/t11-,14+/m0/s1.
What are the key properties of ethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 2.36, 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-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7799796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).