diethyl 1,2,5-trimethylpyrrole-3,4-dicarboxylate

C13H19NO4 — CID 11276832

IUPACdiethyl 1,2,5-trimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(C)c1C
InChIInChI=1S/C13H19NO4/c1-6-17-12(15)10-8(3)14(5)9(4)11(10)13(16)18-7-2/h6-7H2,1-5H3
InChIKeyFRQIIKDDCLTBRQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.00
Rot. Bonds4

About diethyl 1,2,5-trimethylpyrrole-3,4-dicarboxylate

diethyl 1,2,5-trimethylpyrrole-3,4-dicarboxylate (PubChem CID 11276832) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is diethyl 1,2,5-trimethylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,2,5-trimethylpyrrole-3,4-dicarboxylate
PubChem CID11276832
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namediethyl 1,2,5-trimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(C)c1C
InChIInChI=1S/C13H19NO4/c1-6-17-12(15)10-8(3)14(5)9(4)11(10)13(16)18-7-2/h6-7H2,1-5H3
InChIKeyFRQIIKDDCLTBRQ-UHFFFAOYSA-N
XLogP2.00
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,2,5-trimethylpyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 1,2,5-trimethylpyrrole-3,4-dicarboxylate (CID 11276832) is diethyl 1,2,5-trimethylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1,2,5-trimethylpyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 1,2,5-trimethylpyrrole-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c(C)n(C)c1C.
What is the InChIKey of diethyl 1,2,5-trimethylpyrrole-3,4-dicarboxylate?
The InChIKey is FRQIIKDDCLTBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-6-17-12(15)10-8(3)14(5)9(4)11(10)13(16)18-7-2/h6-7H2,1-5H3.
What are the key properties of diethyl 1,2,5-trimethylpyrrole-3,4-dicarboxylate?
diethyl 1,2,5-trimethylpyrrole-3,4-dicarboxylate has a molecular weight of 253.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,2,5-trimethylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 11276832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).