ethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate

C13H21NO2 — CID 678569

IUPACethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CC(C)C)c1C
InChIInChI=1S/C13H21NO2/c1-6-16-13(15)12-9(4)11(7-8(2)3)10(5)14-12/h8,14H,6-7H2,1-5H3
InChIKeyLUNFYIYRSZNSKV-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.01
Rot. Bonds4

About ethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate (PubChem CID 678569) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate
PubChem CID678569
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CC(C)C)c1C
InChIInChI=1S/C13H21NO2/c1-6-16-13(15)12-9(4)11(7-8(2)3)10(5)14-12/h8,14H,6-7H2,1-5H3
InChIKeyLUNFYIYRSZNSKV-UHFFFAOYSA-N
XLogP3.01
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethyl 3,5-dimethyl-4-(2-methylpropyl)-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 ethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate (CID 678569) is ethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CC(C)C)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate?
The InChIKey is LUNFYIYRSZNSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-6-16-13(15)12-9(4)11(7-8(2)3)10(5)14-12/h8,14H,6-7H2,1-5H3.
What are the key properties of ethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-(2-methylpropyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 678569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).