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

C13H21NO3 — CID 135170643

IUPAC(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate
SMILESCCCC(=O)OC1C(C(C)(C)C)=CC(=O)N1C
InChIInChI=1S/C13H21NO3/c1-6-7-11(16)17-12-9(13(2,3)4)8-10(15)14(12)5/h8,12H,6-7H2,1-5H3
InChIKeyQGBLDZCBZGGKIU-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.10
Rot. Bonds3

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

(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate (PubChem CID 135170643) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate.

Molecular Properties

Compound Name(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate
PubChem CID135170643
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate
SMILESCCCC(=O)OC1C(C(C)(C)C)=CC(=O)N1C
InChIInChI=1S/C13H21NO3/c1-6-7-11(16)17-12-9(13(2,3)4)8-10(15)14(12)5/h8,12H,6-7H2,1-5H3
InChIKeyQGBLDZCBZGGKIU-UHFFFAOYSA-N
XLogP2.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.10
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) butanoate?
The IUPAC name of (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate (CID 135170643) is (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate.
What is the SMILES notation for (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate?
The canonical SMILES for (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate is CCCC(=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) butanoate?
The InChIKey is QGBLDZCBZGGKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-6-7-11(16)17-12-9(13(2,3)4)8-10(15)14(12)5/h8,12H,6-7H2,1-5H3.
What are the key properties of (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate?
(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate has a molecular weight of 239.31 g/mol, XLogP of 2.10, 3 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) butanoate is sourced from PubChem (CID 135170643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).