methyl 4-(2-acetylpyrrol-1-yl)butanoate

C11H15NO3 — CID 79106595

IUPACmethyl 4-(2-acetylpyrrol-1-yl)butanoate
SMILESCOC(=O)CCCn1cccc1C(C)=O
InChIInChI=1S/C11H15NO3/c1-9(13)10-5-3-7-12(10)8-4-6-11(14)15-2/h3,5,7H,4,6,8H2,1-2H3
InChIKeyCZRQVGNOIGVFCN-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.64
Rot. Bonds5

About methyl 4-(2-acetylpyrrol-1-yl)butanoate

methyl 4-(2-acetylpyrrol-1-yl)butanoate (PubChem CID 79106595) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is methyl 4-(2-acetylpyrrol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-acetylpyrrol-1-yl)butanoate
PubChem CID79106595
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Namemethyl 4-(2-acetylpyrrol-1-yl)butanoate
SMILESCOC(=O)CCCn1cccc1C(C)=O
InChIInChI=1S/C11H15NO3/c1-9(13)10-5-3-7-12(10)8-4-6-11(14)15-2/h3,5,7H,4,6,8H2,1-2H3
InChIKeyCZRQVGNOIGVFCN-UHFFFAOYSA-N
XLogP1.64
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-acetylpyrrol-1-yl)butanoate?
The IUPAC name of methyl 4-(2-acetylpyrrol-1-yl)butanoate (CID 79106595) is methyl 4-(2-acetylpyrrol-1-yl)butanoate.
What is the SMILES notation for methyl 4-(2-acetylpyrrol-1-yl)butanoate?
The canonical SMILES for methyl 4-(2-acetylpyrrol-1-yl)butanoate is COC(=O)CCCn1cccc1C(C)=O.
What is the InChIKey of methyl 4-(2-acetylpyrrol-1-yl)butanoate?
The InChIKey is CZRQVGNOIGVFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-9(13)10-5-3-7-12(10)8-4-6-11(14)15-2/h3,5,7H,4,6,8H2,1-2H3.
What are the key properties of methyl 4-(2-acetylpyrrol-1-yl)butanoate?
methyl 4-(2-acetylpyrrol-1-yl)butanoate has a molecular weight of 209.25 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-acetylpyrrol-1-yl)butanoate is sourced from PubChem (CID 79106595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).