1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl)ethyl prop-2-enoate

C13H17NO4 — CID 156761956

IUPAC1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)C1CCCC2C(=O)NC(=O)C21
InChIInChI=1S/C13H17NO4/c1-3-10(15)18-7(2)8-5-4-6-9-11(8)13(17)14-12(9)16/h3,7-9,11H,1,4-6H2,2H3,(H,14,16,17)
InChIKeyXYLKVKNOKCCDQM-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.79
Rot. Bonds3

About 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl)ethyl prop-2-enoate

1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl)ethyl prop-2-enoate (PubChem CID 156761956) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl)ethyl prop-2-enoate.

Molecular Properties

Compound Name1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl)ethyl prop-2-enoate
PubChem CID156761956
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)C1CCCC2C(=O)NC(=O)C21
InChIInChI=1S/C13H17NO4/c1-3-10(15)18-7(2)8-5-4-6-9-11(8)13(17)14-12(9)16/h3,7-9,11H,1,4-6H2,2H3,(H,14,16,17)
InChIKeyXYLKVKNOKCCDQM-UHFFFAOYSA-N
XLogP0.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl)ethyl prop-2-enoate?
The IUPAC name of 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl)ethyl prop-2-enoate (CID 156761956) is 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl)ethyl prop-2-enoate.
What is the SMILES notation for 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl)ethyl prop-2-enoate?
The canonical SMILES for 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl)ethyl prop-2-enoate is C=CC(=O)OC(C)C1CCCC2C(=O)NC(=O)C21.
What is the InChIKey of 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl)ethyl prop-2-enoate?
The InChIKey is XYLKVKNOKCCDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-10(15)18-7(2)8-5-4-6-9-11(8)13(17)14-12(9)16/h3,7-9,11H,1,4-6H2,2H3,(H,14,16,17).
What are the key properties of 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl)ethyl prop-2-enoate?
1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl)ethyl prop-2-enoate has a molecular weight of 251.28 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl)ethyl prop-2-enoate is sourced from PubChem (CID 156761956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).