ethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate

C11H15NO3 — CID 54398625

IUPACethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)C1CC=CC2CNC(=O)C21
InChIInChI=1S/C11H15NO3/c1-2-15-11(14)8-5-3-4-7-6-12-10(13)9(7)8/h3-4,7-9H,2,5-6H2,1H3,(H,12,13)
InChIKeyVLUMHPWSGBLXGK-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.49
Rot. Bonds2

About ethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate

ethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 54398625) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is ethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID54398625
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nameethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)C1CC=CC2CNC(=O)C21
InChIInChI=1S/C11H15NO3/c1-2-15-11(14)8-5-3-4-7-6-12-10(13)9(7)8/h3-4,7-9H,2,5-6H2,1H3,(H,12,13)
InChIKeyVLUMHPWSGBLXGK-UHFFFAOYSA-N
XLogP0.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate 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 ethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of ethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate (CID 54398625) is ethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)C1CC=CC2CNC(=O)C21.
What is the InChIKey of ethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is VLUMHPWSGBLXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-2-15-11(14)8-5-3-4-7-6-12-10(13)9(7)8/h3-4,7-9H,2,5-6H2,1H3,(H,12,13).
What are the key properties of ethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-1,2,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 54398625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).