2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C17H19NO4 — CID 4604107

IUPAC2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C17H19NO4/c1-4-21-16(19)14-11(2)15(18-12(14)3)17(20)22-10-13-8-6-5-7-9-13/h5-9,18H,4,10H2,1-3H3
InChIKeyGPUIVIKFEHKBON-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.17
Rot. Bonds5

About 2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 4604107) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID4604107
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C17H19NO4/c1-4-21-16(19)14-11(2)15(18-12(14)3)17(20)22-10-13-8-6-5-7-9-13/h5-9,18H,4,10H2,1-3H3
InChIKeyGPUIVIKFEHKBON-UHFFFAOYSA-N
XLogP3.17
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 4604107) is 2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of 2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is GPUIVIKFEHKBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-4-21-16(19)14-11(2)15(18-12(14)3)17(20)22-10-13-8-6-5-7-9-13/h5-9,18H,4,10H2,1-3H3.
What are the key properties of 2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 4604107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).