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

C13H21NO3 — CID 135170667

IUPAC(1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2,2-dimethylpropanoate
SMILESCC(C)C1=CC(OC(=O)C(C)(C)C)N(C)C1=O
InChIInChI=1S/C13H21NO3/c1-8(2)9-7-10(14(6)11(9)15)17-12(16)13(3,4)5/h7-8,10H,1-6H3
InChIKeyQCYILMAZJWBHAN-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.96
Rot. Bonds2

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

(1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2,2-dimethylpropanoate (PubChem CID 135170667) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2,2-dimethylpropanoate
PubChem CID135170667
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2,2-dimethylpropanoate
SMILESCC(C)C1=CC(OC(=O)C(C)(C)C)N(C)C1=O
InChIInChI=1S/C13H21NO3/c1-8(2)9-7-10(14(6)11(9)15)17-12(16)13(3,4)5/h7-8,10H,1-6H3
InChIKeyQCYILMAZJWBHAN-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 (1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2,2-dimethylpropanoate?
The IUPAC name of (1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2,2-dimethylpropanoate (CID 135170667) is (1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2,2-dimethylpropanoate is CC(C)C1=CC(OC(=O)C(C)(C)C)N(C)C1=O.
What is the InChIKey of (1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2,2-dimethylpropanoate?
The InChIKey is QCYILMAZJWBHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8(2)9-7-10(14(6)11(9)15)17-12(16)13(3,4)5/h7-8,10H,1-6H3.
What are the key properties of (1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2,2-dimethylpropanoate?
(1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2,2-dimethylpropanoate 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 (1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 135170667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).