(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate

C11H17NO3 — CID 135170751

IUPAC(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate
SMILESCC(=O)OC1C(C(C)(C)C)=CC(=O)N1C
InChIInChI=1S/C11H17NO3/c1-7(13)15-10-8(11(2,3)4)6-9(14)12(10)5/h6,10H,1-5H3
InChIKeyWPKLYOFLPCXFHF-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.32
Rot. Bonds1

About (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate

(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate (PubChem CID 135170751) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate.

Molecular Properties

Compound Name(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate
PubChem CID135170751
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate
SMILESCC(=O)OC1C(C(C)(C)C)=CC(=O)N1C
InChIInChI=1S/C11H17NO3/c1-7(13)15-10-8(11(2,3)4)6-9(14)12(10)5/h6,10H,1-5H3
InChIKeyWPKLYOFLPCXFHF-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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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate?
The IUPAC name of (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate (CID 135170751) is (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate.
What is the SMILES notation for (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate?
The canonical SMILES for (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate is CC(=O)OC1C(C(C)(C)C)=CC(=O)N1C.
What is the InChIKey of (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate?
The InChIKey is WPKLYOFLPCXFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7(13)15-10-8(11(2,3)4)6-9(14)12(10)5/h6,10H,1-5H3.
What are the key properties of (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate?
(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate 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 (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate is sourced from PubChem (CID 135170751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).