2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid

C9H11NO5 — CID 66171632

IUPAC2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=CC(=O)N(CC(C)(O)C(=O)O)C1=O
InChIInChI=1S/C9H11NO5/c1-5-3-6(11)10(7(5)12)4-9(2,15)8(13)14/h3,15H,4H2,1-2H3,(H,13,14)
InChIKeyCFGUCIMYJKZBJY-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.86
Rot. Bonds3

About 2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid

2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid (PubChem CID 66171632) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
PubChem CID66171632
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=CC(=O)N(CC(C)(O)C(=O)O)C1=O
InChIInChI=1S/C9H11NO5/c1-5-3-6(11)10(7(5)12)4-9(2,15)8(13)14/h3,15H,4H2,1-2H3,(H,13,14)
InChIKeyCFGUCIMYJKZBJY-UHFFFAOYSA-N
XLogP-0.86
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid (CID 66171632) is 2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid is CC1=CC(=O)N(CC(C)(O)C(=O)O)C1=O.
What is the InChIKey of 2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The InChIKey is CFGUCIMYJKZBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c1-5-3-6(11)10(7(5)12)4-9(2,15)8(13)14/h3,15H,4H2,1-2H3,(H,13,14).
What are the key properties of 2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid has a molecular weight of 213.19 g/mol, XLogP of -0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid is sourced from PubChem (CID 66171632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).