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

C19H22N2O5 — CID 3243289

IUPACethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1C
InChIInChI=1S/C19H22N2O5/c1-5-24-19(23)17-11(2)16(12(3)21(17)4)18(22)20-9-13-6-7-14-15(8-13)26-10-25-14/h6-8H,5,9-10H2,1-4H3,(H,20,22)
InChIKeyLZXVMXBVAXOHJU-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.48
Rot. Bonds5

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

ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 3243289) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID3243289
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Nameethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1C
InChIInChI=1S/C19H22N2O5/c1-5-24-19(23)17-11(2)16(12(3)21(17)4)18(22)20-9-13-6-7-14-15(8-13)26-10-25-14/h6-8H,5,9-10H2,1-4H3,(H,20,22)
InChIKeyLZXVMXBVAXOHJU-UHFFFAOYSA-N
XLogP2.48
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.48
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)-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1,3,5-trimethylpyrrole-2-carboxylate (CID 3243289) is ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1C.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is LZXVMXBVAXOHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-5-24-19(23)17-11(2)16(12(3)21(17)4)18(22)20-9-13-6-7-14-15(8-13)26-10-25-14/h6-8H,5,9-10H2,1-4H3,(H,20,22).
What are the key properties of ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 2.48, 5 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)-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 3243289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).