5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid

C12H17NO5 — CID 79180651

IUPAC5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
SMILESCC1C(=O)N(CC2CCC(C(=O)O)O2)C(=O)C1C
InChIInChI=1S/C12H17NO5/c1-6-7(2)11(15)13(10(6)14)5-8-3-4-9(18-8)12(16)17/h6-9H,3-5H2,1-2H3,(H,16,17)
InChIKeyLTGJLSDYWZFRBC-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.26
Rot. Bonds3

About 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid

5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid (PubChem CID 79180651) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
PubChem CID79180651
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
SMILESCC1C(=O)N(CC2CCC(C(=O)O)O2)C(=O)C1C
InChIInChI=1S/C12H17NO5/c1-6-7(2)11(15)13(10(6)14)5-8-3-4-9(18-8)12(16)17/h6-9H,3-5H2,1-2H3,(H,16,17)
InChIKeyLTGJLSDYWZFRBC-UHFFFAOYSA-N
XLogP0.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid (CID 79180651) is 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid is CC1C(=O)N(CC2CCC(C(=O)O)O2)C(=O)C1C.
What is the InChIKey of 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid?
The InChIKey is LTGJLSDYWZFRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-6-7(2)11(15)13(10(6)14)5-8-3-4-9(18-8)12(16)17/h6-9H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid?
5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 79180651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).