(4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate

C13H21NO3 — CID 135170547

IUPAC(4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C=C(C(C)(C)C)C(=O)N1C
InChIInChI=1S/C13H21NO3/c1-8(2)12(16)17-10-7-9(13(3,4)5)11(15)14(10)6/h7-8,10H,1-6H3
InChIKeyUKSHFNBFZMHGOZ-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.96
Rot. Bonds2

About (4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate

(4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate (PubChem CID 135170547) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate
PubChem CID135170547
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C=C(C(C)(C)C)C(=O)N1C
InChIInChI=1S/C13H21NO3/c1-8(2)12(16)17-10-7-9(13(3,4)5)11(15)14(10)6/h7-8,10H,1-6H3
InChIKeyUKSHFNBFZMHGOZ-UHFFFAOYSA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate?
The IUPAC name of (4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate (CID 135170547) is (4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate.
What is the SMILES notation for (4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate?
The canonical SMILES for (4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate is CC(C)C(=O)OC1C=C(C(C)(C)C)C(=O)N1C.
What is the InChIKey of (4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate?
The InChIKey is UKSHFNBFZMHGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8(2)12(16)17-10-7-9(13(3,4)5)11(15)14(10)6/h7-8,10H,1-6H3.
What are the key properties of (4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate?
(4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate has a molecular weight of 239.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate is sourced from PubChem (CID 135170547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).