diethyl 1-(carbamoylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate

C13H19N3O5 — CID 13399099

IUPACdiethyl 1-(carbamoylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(NC(N)=O)c1C
InChIInChI=1S/C13H19N3O5/c1-5-20-11(17)9-7(3)16(15-13(14)19)8(4)10(9)12(18)21-6-2/h5-6H2,1-4H3,(H3,14,15,19)
InChIKeyAMTICTWWSAZESB-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.08
Rot. Bonds5

About diethyl 1-(carbamoylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate

diethyl 1-(carbamoylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate (PubChem CID 13399099) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is diethyl 1-(carbamoylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(carbamoylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate
PubChem CID13399099
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Namediethyl 1-(carbamoylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(NC(N)=O)c1C
InChIInChI=1S/C13H19N3O5/c1-5-20-11(17)9-7(3)16(15-13(14)19)8(4)10(9)12(18)21-6-2/h5-6H2,1-4H3,(H3,14,15,19)
InChIKeyAMTICTWWSAZESB-UHFFFAOYSA-N
XLogP1.08
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(carbamoylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 1-(carbamoylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate (CID 13399099) is diethyl 1-(carbamoylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1-(carbamoylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 1-(carbamoylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c(C)n(NC(N)=O)c1C.
What is the InChIKey of diethyl 1-(carbamoylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate?
The InChIKey is AMTICTWWSAZESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-5-20-11(17)9-7(3)16(15-13(14)19)8(4)10(9)12(18)21-6-2/h5-6H2,1-4H3,(H3,14,15,19).
What are the key properties of diethyl 1-(carbamoylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate?
diethyl 1-(carbamoylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate has a molecular weight of 297.31 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(carbamoylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 13399099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).