methyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate

C9H13NO4 — CID 172651751

IUPACmethyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate
SMILESCOC(=O)CCC1C(=O)NC(=O)C1C
InChIInChI=1S/C9H13NO4/c1-5-6(3-4-7(11)14-2)9(13)10-8(5)12/h5-6H,3-4H2,1-2H3,(H,10,12,13)
InChIKeyCMCVVTZVWMVUJL-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.15
Rot. Bonds3

About methyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate

methyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate (PubChem CID 172651751) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate
PubChem CID172651751
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate
SMILESCOC(=O)CCC1C(=O)NC(=O)C1C
InChIInChI=1S/C9H13NO4/c1-5-6(3-4-7(11)14-2)9(13)10-8(5)12/h5-6H,3-4H2,1-2H3,(H,10,12,13)
InChIKeyCMCVVTZVWMVUJL-UHFFFAOYSA-N
XLogP-0.15
TPSA72.47 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 ≤ 5-0.15
H-Bond Donors ≤ 51
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 methyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate?
The IUPAC name of methyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate (CID 172651751) is methyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate.
What is the SMILES notation for methyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate?
The canonical SMILES for methyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate is COC(=O)CCC1C(=O)NC(=O)C1C.
What is the InChIKey of methyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate?
The InChIKey is CMCVVTZVWMVUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5-6(3-4-7(11)14-2)9(13)10-8(5)12/h5-6H,3-4H2,1-2H3,(H,10,12,13).
What are the key properties of methyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate?
methyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate has a molecular weight of 199.21 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-2,5-dioxopyrrolidin-3-yl)propanoate is sourced from PubChem (CID 172651751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).