3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid

C9H13NO4 — CID 121488149

IUPAC3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid
SMILESCC1(C)C(=O)NC(=O)C1CCC(=O)O
InChIInChI=1S/C9H13NO4/c1-9(2)5(3-4-6(11)12)7(13)10-8(9)14/h5H,3-4H2,1-2H3,(H,11,12)(H,10,13,14)
InChIKeyIKTYUMPJSGTTEX-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.15
Rot. Bonds3

About 3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid

3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid (PubChem CID 121488149) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid
PubChem CID121488149
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid
SMILESCC1(C)C(=O)NC(=O)C1CCC(=O)O
InChIInChI=1S/C9H13NO4/c1-9(2)5(3-4-6(11)12)7(13)10-8(9)14/h5H,3-4H2,1-2H3,(H,11,12)(H,10,13,14)
InChIKeyIKTYUMPJSGTTEX-UHFFFAOYSA-N
XLogP0.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid?
The IUPAC name of 3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid (CID 121488149) is 3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid.
What is the SMILES notation for 3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid?
The canonical SMILES for 3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid is CC1(C)C(=O)NC(=O)C1CCC(=O)O.
What is the InChIKey of 3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid?
The InChIKey is IKTYUMPJSGTTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-9(2)5(3-4-6(11)12)7(13)10-8(9)14/h5H,3-4H2,1-2H3,(H,11,12)(H,10,13,14).
What are the key properties of 3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid?
3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid is sourced from PubChem (CID 121488149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).