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

C14H19NO5 — CID 67621094

IUPAC[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C14H19NO5/c1-2-12(17)20-8-9(16)7-15-13(18)10-5-3-4-6-11(10)14(15)19/h2,9-11,16H,1,3-8H2
InChIKeyIJGUPZRLIOVWQY-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.25
Rot. Bonds5

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

[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate (PubChem CID 67621094) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate
PubChem CID67621094
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C14H19NO5/c1-2-12(17)20-8-9(16)7-15-13(18)10-5-3-4-6-11(10)14(15)19/h2,9-11,16H,1,3-8H2
InChIKeyIJGUPZRLIOVWQY-UHFFFAOYSA-N
XLogP0.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate?
The IUPAC name of [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate (CID 67621094) is [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate.
What is the SMILES notation for [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate?
The canonical SMILES for [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate is C=CC(=O)OCC(O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate?
The InChIKey is IJGUPZRLIOVWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-2-12(17)20-8-9(16)7-15-13(18)10-5-3-4-6-11(10)14(15)19/h2,9-11,16H,1,3-8H2.
What are the key properties of [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate?
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate has a molecular weight of 281.31 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate is sourced from PubChem (CID 67621094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).