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

C16H19NO2 — CID 2738239

IUPACbenzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1C
InChIInChI=1S/C16H19NO2/c1-4-14-11(2)12(3)17-15(14)16(18)19-10-13-8-6-5-7-9-13/h5-9,17H,4,10H2,1-3H3
InChIKeyOYOYLYHDRHUYES-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.55
Rot. Bonds4

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

benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2738239) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2738239
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namebenzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1C
InChIInChI=1S/C16H19NO2/c1-4-14-11(2)12(3)17-15(14)16(18)19-10-13-8-6-5-7-9-13/h5-9,17H,4,10H2,1-3H3
InChIKeyOYOYLYHDRHUYES-UHFFFAOYSA-N
XLogP3.55
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2738239) is benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate is CCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1C.
What is the InChIKey of benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is OYOYLYHDRHUYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-4-14-11(2)12(3)17-15(14)16(18)19-10-13-8-6-5-7-9-13/h5-9,17H,4,10H2,1-3H3.
What are the key properties of benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2738239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).