ethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

C14H19NO3 — CID 2779822

IUPACethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(C)=O)c(C)n(C2CC2)c1C
InChIInChI=1S/C14H19NO3/c1-5-18-14(17)13-9(3)15(11-6-7-11)8(2)12(13)10(4)16/h11H,5-7H2,1-4H3
InChIKeyKUMRNXGGFLRUIV-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.82
Rot. Bonds4

About ethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

ethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 2779822) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID2779822
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(C)=O)c(C)n(C2CC2)c1C
InChIInChI=1S/C14H19NO3/c1-5-18-14(17)13-9(3)15(11-6-7-11)8(2)12(13)10(4)16/h11H,5-7H2,1-4H3
InChIKeyKUMRNXGGFLRUIV-UHFFFAOYSA-N
XLogP2.82
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 2779822) is ethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(C(C)=O)c(C)n(C2CC2)c1C.
What is the InChIKey of ethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is KUMRNXGGFLRUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-18-14(17)13-9(3)15(11-6-7-11)8(2)12(13)10(4)16/h11H,5-7H2,1-4H3.
What are the key properties of ethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
ethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 2779822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).