ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate

C15H23NO2 — CID 90379200

IUPACethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(C2CCCCC2)c1C
InChIInChI=1S/C15H23NO2/c1-4-18-15(17)14-10-11(2)16(12(14)3)13-8-6-5-7-9-13/h10,13H,4-9H2,1-3H3
InChIKeyXXRQKSAGNMHZNL-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.79
Rot. Bonds3

About ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 90379200) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID90379200
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(C2CCCCC2)c1C
InChIInChI=1S/C15H23NO2/c1-4-18-15(17)14-10-11(2)16(12(14)3)13-8-6-5-7-9-13/h10,13H,4-9H2,1-3H3
InChIKeyXXRQKSAGNMHZNL-UHFFFAOYSA-N
XLogP3.79
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate (CID 90379200) is ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(C2CCCCC2)c1C.
What is the InChIKey of ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is XXRQKSAGNMHZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-18-15(17)14-10-11(2)16(12(14)3)13-8-6-5-7-9-13/h10,13H,4-9H2,1-3H3.
What are the key properties of ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 249.35 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 90379200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).