2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid

C9H13NO4 — CID 79180820

IUPAC2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid
SMILESCC1C(=O)N(C(C)C(=O)O)C(=O)C1C
InChIInChI=1S/C9H13NO4/c1-4-5(2)8(12)10(7(4)11)6(3)9(13)14/h4-6H,1-3H3,(H,13,14)
InChIKeyDUSZXRIQMCKSGT-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.10
Rot. Bonds2

About 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid

2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid (PubChem CID 79180820) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid
PubChem CID79180820
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid
SMILESCC1C(=O)N(C(C)C(=O)O)C(=O)C1C
InChIInChI=1S/C9H13NO4/c1-4-5(2)8(12)10(7(4)11)6(3)9(13)14/h4-6H,1-3H3,(H,13,14)
InChIKeyDUSZXRIQMCKSGT-UHFFFAOYSA-N
XLogP0.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.10
H-Bond Donors ≤ 51
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 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid?
The IUPAC name of 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid (CID 79180820) is 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid?
The canonical SMILES for 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid is CC1C(=O)N(C(C)C(=O)O)C(=O)C1C.
What is the InChIKey of 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid?
The InChIKey is DUSZXRIQMCKSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-4-5(2)8(12)10(7(4)11)6(3)9(13)14/h4-6H,1-3H3,(H,13,14).
What are the key properties of 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid?
2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 79180820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).