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

C13H21NO2 — CID 2769440

IUPACethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCCc1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C13H21NO2/c1-5-7-8-11-9(3)12(14-10(11)4)13(15)16-6-2/h14H,5-8H2,1-4H3
InChIKeySTNGULMWFPMOCE-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.15
Rot. Bonds5

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

ethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2769440) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2769440
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCCc1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C13H21NO2/c1-5-7-8-11-9(3)12(14-10(11)4)13(15)16-6-2/h14H,5-8H2,1-4H3
InChIKeySTNGULMWFPMOCE-UHFFFAOYSA-N
XLogP3.15
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2769440) is ethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCCCc1c(C)[nH]c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is STNGULMWFPMOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-7-8-11-9(3)12(14-10(11)4)13(15)16-6-2/h14H,5-8H2,1-4H3.
What are the key properties of ethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2769440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).