ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate

C12H19NO2 — CID 102604439

IUPACethyl 1-(2-methylbutyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1CC(C)CC
InChIInChI=1S/C12H19NO2/c1-4-10(3)9-13-8-6-7-11(13)12(14)15-5-2/h6-8,10H,4-5,9H2,1-3H3
InChIKeyICBBHIXQJMCNAP-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.71
Rot. Bonds5

About ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate

ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate (PubChem CID 102604439) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylbutyl)pyrrole-2-carboxylate
PubChem CID102604439
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 1-(2-methylbutyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1CC(C)CC
InChIInChI=1S/C12H19NO2/c1-4-10(3)9-13-8-6-7-11(13)12(14)15-5-2/h6-8,10H,4-5,9H2,1-3H3
InChIKeyICBBHIXQJMCNAP-UHFFFAOYSA-N
XLogP2.71
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylate
CID 105421898
ethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate
CID 105422127
ethyl 1-(methylamino)pyrrole-2-carboxylate
CID 90307328
ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 102604433
5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid
CID 83793284
ethyl 1-[2-(2-hydroxyethoxy)ethyl]pyrrole-2-carboxylate
CID 105422074
ethyl 1-(cyclopentylmethyl)pyrrole-2-carboxylate
CID 105422013
ethyl 1-[2-(diethylamino)ethyl]pyrrole-2-carboxylate
CID 105422054
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537103
ethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate
CID 105422041
ethyl 1-[(2,6-dichlorophenyl)methyl]pyrrole-2-carboxylate
CID 105422030
ethyl 1-(2-ethoxycarbonylpyrrol-1-yl)oxypyrrole-2-carboxylate
CID 57142997

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate (CID 102604439) is ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate is CCOC(=O)c1cccn1CC(C)CC.
What is the InChIKey of ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate?
The InChIKey is ICBBHIXQJMCNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-10(3)9-13-8-6-7-11(13)12(14)15-5-2/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate?
ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate is sourced from PubChem (CID 102604439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).