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

C12H19NO3 — CID 135170753

IUPAC(1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C=C(C(C)C)C(=O)N1C
InChIInChI=1S/C12H19NO3/c1-7(2)9-6-10(13(5)11(9)14)16-12(15)8(3)4/h6-8,10H,1-5H3
InChIKeyKCRZLDOBQMQICG-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.57
Rot. Bonds3

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

(1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2-methylpropanoate (PubChem CID 135170753) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2-methylpropanoate
PubChem CID135170753
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C=C(C(C)C)C(=O)N1C
InChIInChI=1S/C12H19NO3/c1-7(2)9-6-10(13(5)11(9)14)16-12(15)8(3)4/h6-8,10H,1-5H3
InChIKeyKCRZLDOBQMQICG-UHFFFAOYSA-N
XLogP1.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.57
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-methylpropanoate?
The IUPAC name of (1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2-methylpropanoate (CID 135170753) is (1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2-methylpropanoate.
What is the SMILES notation for (1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2-methylpropanoate?
The canonical SMILES for (1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2-methylpropanoate is CC(C)C(=O)OC1C=C(C(C)C)C(=O)N1C.
What is the InChIKey of (1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2-methylpropanoate?
The InChIKey is KCRZLDOBQMQICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-7(2)9-6-10(13(5)11(9)14)16-12(15)8(3)4/h6-8,10H,1-5H3.
What are the key properties of (1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2-methylpropanoate?
(1-methyl-5-oxo-4-propan-2-yl-2H-pyrrol-2-yl) 2-methylpropanoate has a molecular weight of 225.29 g/mol, XLogP of 1.57, 3 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-methylpropanoate is sourced from PubChem (CID 135170753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).