2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C13H18N2O5 — CID 2560898

IUPAC2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCNC(=O)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C
InChIInChI=1S/C13H18N2O5/c1-5-14-9(16)6-20-13(18)11-7(2)10(8(3)15-11)12(17)19-4/h15H,5-6H2,1-4H3,(H,14,16)
InChIKeyZMGLVGAYVZCGRK-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.71
Rot. Bonds5

About 2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2560898) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2560898
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCNC(=O)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C
InChIInChI=1S/C13H18N2O5/c1-5-14-9(16)6-20-13(18)11-7(2)10(8(3)15-11)12(17)19-4/h15H,5-6H2,1-4H3,(H,14,16)
InChIKeyZMGLVGAYVZCGRK-UHFFFAOYSA-N
XLogP0.71
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2560898) is 2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCNC(=O)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is ZMGLVGAYVZCGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-5-14-9(16)6-20-13(18)11-7(2)10(8(3)15-11)12(17)19-4/h15H,5-6H2,1-4H3,(H,14,16).
What are the key properties of 2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 282.30 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(ethylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2560898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).