ethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H28N2O6 — CID 2997869

IUPACethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)C2CCCCC2)c1C
InChIInChI=1S/C20H28N2O6/c1-4-27-20(26)17-12(2)18(22-13(17)3)15(23)11-28-16(24)10-21-19(25)14-8-6-5-7-9-14/h14,22H,4-11H2,1-3H3,(H,21,25)
InChIKeyFLINXCJGKNURNZ-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.23
Rot. Bonds8

About ethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2997869) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is ethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2997869
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Nameethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)C2CCCCC2)c1C
InChIInChI=1S/C20H28N2O6/c1-4-27-20(26)17-12(2)18(22-13(17)3)15(23)11-28-16(24)10-21-19(25)14-8-6-5-7-9-14/h14,22H,4-11H2,1-3H3,(H,21,25)
InChIKeyFLINXCJGKNURNZ-UHFFFAOYSA-N
XLogP2.23
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 22769
ethyl 5-(3-ethoxy-3-oxopropanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 258378
2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2560898
ethyl 2,4-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 9465647
methyl 5-[2-(cyclopropanecarbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16304915
Ethyl 4-isobutyryl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 590694
4-Ethyl 2-methyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 614081
ethyl 4-(cyclohexylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5309771
[2-(acetyloxymethyl)-6-(aziridin-1-yl)-5-methyl-4,7-dioxo-1H-indol-3-yl]methyl acetate
CID 10427705
Methyl 2,4-dimethyl-5-(2-morpholin-4-ylacetyl)pyrrole-3-carboxylate
CID 705151
ethyl 2,4-dimethyl-5-(2-morpholin-4-ylacetyl)-1H-pyrrole-3-carboxylate
CID 1537068
ethyl 4-heptanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2058723

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2997869) is ethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)C2CCCCC2)c1C.
What is the InChIKey of ethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FLINXCJGKNURNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-4-27-20(26)17-12(2)18(22-13(17)3)15(23)11-28-16(24)10-21-19(25)14-8-6-5-7-9-14/h14,22H,4-11H2,1-3H3,(H,21,25).
What are the key properties of ethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2997869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).