4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate

C19H19NO6 — CID 146446473

IUPAC4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate
SMILESCOC(=O)C12CCC(C(=O)ON3C(=O)c4ccccc4C3=O)(CC1)CC2
InChIInChI=1S/C19H19NO6/c1-25-16(23)18-6-9-19(10-7-18,11-8-18)17(24)26-20-14(21)12-4-2-3-5-13(12)15(20)22/h2-5H,6-11H2,1H3
InChIKeyRDWABNMBEQIXDM-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.25
Rot. Bonds3

About 4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate

4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate (PubChem CID 146446473) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate
PubChem CID146446473
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate
SMILESCOC(=O)C12CCC(C(=O)ON3C(=O)c4ccccc4C3=O)(CC1)CC2
InChIInChI=1S/C19H19NO6/c1-25-16(23)18-6-9-19(10-7-18,11-8-18)17(24)26-20-14(21)12-4-2-3-5-13(12)15(20)22/h2-5H,6-11H2,1H3
InChIKeyRDWABNMBEQIXDM-UHFFFAOYSA-N
XLogP2.25
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate?
The IUPAC name of 4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate (CID 146446473) is 4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate?
The canonical SMILES for 4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate is COC(=O)C12CCC(C(=O)ON3C(=O)c4ccccc4C3=O)(CC1)CC2.
What is the InChIKey of 4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate?
The InChIKey is RDWABNMBEQIXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-25-16(23)18-6-9-19(10-7-18,11-8-18)17(24)26-20-14(21)12-4-2-3-5-13(12)15(20)22/h2-5H,6-11H2,1H3.
What are the key properties of 4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate?
4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate has a molecular weight of 357.36 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl bicyclo[2.2.2]octane-1,4-dicarboxylate is sourced from PubChem (CID 146446473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).