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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Related Compounds

Ethosuximide metabolite VI
CID 101661944
2-carboxymethyl-2-Methylsuccinimid
CID 54406343
3-(4-Methoxycarbonylmethyl-4-methyl-2,5-dioxopyrrolidin-3-yl)propionic acid, methyl ester
CID 597324
Pyrrolidine, 3,3-dimethyl-4-[(2-methoxycarbonyl)ethyl]-2,5-dione-
CID 602407
Methyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate
CID 172651751
2-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]acetic acid
CID 10607268
methyl 3-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoate
CID 101665683
2-[4-(3-Methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid
CID 54231004
2-(2,5-Dioxopyrrolidin-3-yl)-3-methyloctanoic acid
CID 67708230
2,5-Dioxo-3-pyrrolidinepropanoic acid
CID 90067696
2-Methyl-2-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoic acid
CID 141699081
4-(2-Carboxypropyl)-2,5-dioxopyrrolidine-3-carboxylic acid
CID 152237031

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).