ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C20H24N2O5 — CID 3241651

IUPACethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1CC
InChIInChI=1S/C20H24N2O5/c1-5-22-13(4)17(12(3)18(22)20(24)25-6-2)19(23)21-10-14-7-8-15-16(9-14)27-11-26-15/h7-9H,5-6,10-11H2,1-4H3,(H,21,23)
InChIKeyVMDGFHTZPFZUJS-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.96
Rot. Bonds6

About ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 3241651) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID3241651
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Nameethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1CC
InChIInChI=1S/C20H24N2O5/c1-5-22-13(4)17(12(3)18(22)20(24)25-6-2)19(23)21-10-14-7-8-15-16(9-14)27-11-26-15/h7-9H,5-6,10-11H2,1-4H3,(H,21,23)
InChIKeyVMDGFHTZPFZUJS-UHFFFAOYSA-N
XLogP2.96
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 3241651) is ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1CC.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is VMDGFHTZPFZUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-5-22-13(4)17(12(3)18(22)20(24)25-6-2)19(23)21-10-14-7-8-15-16(9-14)27-11-26-15/h7-9H,5-6,10-11H2,1-4H3,(H,21,23).
What are the key properties of ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 3241651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).