(2-hydroxy-5-oxo-2H-pyrrol-1-yl) 3-methylbutanoate

C9H13NO4 — CID 137491785

IUPAC(2-hydroxy-5-oxo-2H-pyrrol-1-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)ON1C(=O)C=CC1O
InChIInChI=1S/C9H13NO4/c1-6(2)5-9(13)14-10-7(11)3-4-8(10)12/h3-4,6-7,11H,5H2,1-2H3
InChIKeyMLLCXKKIVIIJKL-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.21
Rot. Bonds3

About (2-hydroxy-5-oxo-2H-pyrrol-1-yl) 3-methylbutanoate

(2-hydroxy-5-oxo-2H-pyrrol-1-yl) 3-methylbutanoate (PubChem CID 137491785) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (2-hydroxy-5-oxo-2H-pyrrol-1-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(2-hydroxy-5-oxo-2H-pyrrol-1-yl) 3-methylbutanoate
PubChem CID137491785
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(2-hydroxy-5-oxo-2H-pyrrol-1-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)ON1C(=O)C=CC1O
InChIInChI=1S/C9H13NO4/c1-6(2)5-9(13)14-10-7(11)3-4-8(10)12/h3-4,6-7,11H,5H2,1-2H3
InChIKeyMLLCXKKIVIIJKL-UHFFFAOYSA-N
XLogP0.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-hydroxy-5-oxo-2H-pyrrol-1-yl) butanoate
CID 129131767
(2-hydroxy-5-oxo-2H-pyrrol-1-yl) acetate
CID 178057727
(2-hydroxy-5-oxo-2H-pyrrol-1-yl) 2-methylpropanoate
CID 178679190

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-oxo-2H-pyrrol-1-yl) 3-methylbutanoate?
The IUPAC name of (2-hydroxy-5-oxo-2H-pyrrol-1-yl) 3-methylbutanoate (CID 137491785) is (2-hydroxy-5-oxo-2H-pyrrol-1-yl) 3-methylbutanoate.
What is the SMILES notation for (2-hydroxy-5-oxo-2H-pyrrol-1-yl) 3-methylbutanoate?
The canonical SMILES for (2-hydroxy-5-oxo-2H-pyrrol-1-yl) 3-methylbutanoate is CC(C)CC(=O)ON1C(=O)C=CC1O.
What is the InChIKey of (2-hydroxy-5-oxo-2H-pyrrol-1-yl) 3-methylbutanoate?
The InChIKey is MLLCXKKIVIIJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6(2)5-9(13)14-10-7(11)3-4-8(10)12/h3-4,6-7,11H,5H2,1-2H3.
What are the key properties of (2-hydroxy-5-oxo-2H-pyrrol-1-yl) 3-methylbutanoate?
(2-hydroxy-5-oxo-2H-pyrrol-1-yl) 3-methylbutanoate has a molecular weight of 199.21 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-oxo-2H-pyrrol-1-yl) 3-methylbutanoate is sourced from PubChem (CID 137491785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).