(1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate

C11H17NO3 — CID 135170518

IUPAC(1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate
SMILESCC1=CC(OC(=O)C(C)(C)C)N(C)C1=O
InChIInChI=1S/C11H17NO3/c1-7-6-8(12(5)9(7)13)15-10(14)11(2,3)4/h6,8H,1-5H3
InChIKeyAJEWTBGBPLZQDO-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.32
Rot. Bonds1

About (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate

(1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate (PubChem CID 135170518) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate
PubChem CID135170518
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate
SMILESCC1=CC(OC(=O)C(C)(C)C)N(C)C1=O
InChIInChI=1S/C11H17NO3/c1-7-6-8(12(5)9(7)13)15-10(14)11(2,3)4/h6,8H,1-5H3
InChIKeyAJEWTBGBPLZQDO-UHFFFAOYSA-N
XLogP1.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10932080
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CID 13496259
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CID 14024675
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Frequently Asked Questions

What is the IUPAC name of (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate?
The IUPAC name of (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate (CID 135170518) is (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate is CC1=CC(OC(=O)C(C)(C)C)N(C)C1=O.
What is the InChIKey of (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate?
The InChIKey is AJEWTBGBPLZQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7-6-8(12(5)9(7)13)15-10(14)11(2,3)4/h6,8H,1-5H3.
What are the key properties of (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate?
(1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate has a molecular weight of 211.26 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 135170518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).