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

C12H17NO5 — CID 103499731

IUPAC4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)oxane-4-carboxylic acid
SMILESCC1C(=O)N(C2(C(=O)O)CCOCC2)C(=O)C1C
InChIInChI=1S/C12H17NO5/c1-7-8(2)10(15)13(9(7)14)12(11(16)17)3-5-18-6-4-12/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyWMUIQOFDORDSQF-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.26
Rot. Bonds2

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

4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)oxane-4-carboxylic acid (PubChem CID 103499731) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)oxane-4-carboxylic acid
PubChem CID103499731
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)oxane-4-carboxylic acid
SMILESCC1C(=O)N(C2(C(=O)O)CCOCC2)C(=O)C1C
InChIInChI=1S/C12H17NO5/c1-7-8(2)10(15)13(9(7)14)12(11(16)17)3-5-18-6-4-12/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyWMUIQOFDORDSQF-UHFFFAOYSA-N
XLogP0.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.26
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 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)oxane-4-carboxylic acid (CID 103499731) is 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)oxane-4-carboxylic acid is CC1C(=O)N(C2(C(=O)O)CCOCC2)C(=O)C1C.
What is the InChIKey of 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)oxane-4-carboxylic acid?
The InChIKey is WMUIQOFDORDSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-7-8(2)10(15)13(9(7)14)12(11(16)17)3-5-18-6-4-12/h7-8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)oxane-4-carboxylic acid?
4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)oxane-4-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 103499731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).