diethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate

C11H16N2O5 — CID 12985911

IUPACdiethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cn(N)c(C(=O)OCC)c1OC
InChIInChI=1S/C11H16N2O5/c1-4-17-10(14)7-6-13(12)8(9(7)16-3)11(15)18-5-2/h6H,4-5,12H2,1-3H3
InChIKeyPGBYJSOGWLPFLS-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.56
Rot. Bonds5

About diethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate

diethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate (PubChem CID 12985911) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is diethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate
PubChem CID12985911
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Namediethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cn(N)c(C(=O)OCC)c1OC
InChIInChI=1S/C11H16N2O5/c1-4-17-10(14)7-6-13(12)8(9(7)16-3)11(15)18-5-2/h6H,4-5,12H2,1-3H3
InChIKeyPGBYJSOGWLPFLS-UHFFFAOYSA-N
XLogP0.56
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate (CID 12985911) is diethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate is CCOC(=O)c1cn(N)c(C(=O)OCC)c1OC.
What is the InChIKey of diethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate?
The InChIKey is PGBYJSOGWLPFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-4-17-10(14)7-6-13(12)8(9(7)16-3)11(15)18-5-2/h6H,4-5,12H2,1-3H3.
What are the key properties of diethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate?
diethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate has a molecular weight of 256.26 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate is sourced from PubChem (CID 12985911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).