diethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate

C20H33NO6 — CID 59030090

IUPACdiethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C(=O)OCC)c(OCC(C)(C)C)c1OCC(C)(C)C
InChIInChI=1S/C20H33NO6/c1-9-24-17(22)13-15(26-11-19(3,4)5)16(27-12-20(6,7)8)14(21-13)18(23)25-10-2/h21H,9-12H2,1-8H3
InChIKeyPSWWXRGCAAXCSD-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.22
Rot. Bonds8

About diethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate

diethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate (PubChem CID 59030090) has the molecular formula C20H33NO6 and a molecular weight of 383.49 g/mol. Its IUPAC name is diethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate
PubChem CID59030090
Molecular FormulaC20H33NO6
Molecular Weight383.49 g/mol
Exact Mass383.23
IUPAC Namediethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C(=O)OCC)c(OCC(C)(C)C)c1OCC(C)(C)C
InChIInChI=1S/C20H33NO6/c1-9-24-17(22)13-15(26-11-19(3,4)5)16(27-12-20(6,7)8)14(21-13)18(23)25-10-2/h21H,9-12H2,1-8H3
InChIKeyPSWWXRGCAAXCSD-UHFFFAOYSA-N
XLogP4.22
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate?
The IUPAC name of diethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate (CID 59030090) is diethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for diethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for diethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate is CCOC(=O)c1[nH]c(C(=O)OCC)c(OCC(C)(C)C)c1OCC(C)(C)C.
What is the InChIKey of diethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate?
The InChIKey is PSWWXRGCAAXCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO6/c1-9-24-17(22)13-15(26-11-19(3,4)5)16(27-12-20(6,7)8)14(21-13)18(23)25-10-2/h21H,9-12H2,1-8H3.
What are the key properties of diethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate?
diethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate has a molecular weight of 383.49 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4-bis(2,2-dimethylpropoxy)-1H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 59030090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).