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

C15H21NO5 — CID 67622892

IUPAC2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxy]butan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(CC)ON1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C15H21NO5/c1-4-12(17)20-15(3,5-2)21-16-13(18)10-8-6-7-9-11(10)14(16)19/h4,10-11H,1,5-9H2,2-3H3
InChIKeyRXFDLUXNVOIFAT-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.95
Rot. Bonds5

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

2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxy]butan-2-yl prop-2-enoate (PubChem CID 67622892) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxy]butan-2-yl prop-2-enoate.

Molecular Properties

Compound Name2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxy]butan-2-yl prop-2-enoate
PubChem CID67622892
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxy]butan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(CC)ON1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C15H21NO5/c1-4-12(17)20-15(3,5-2)21-16-13(18)10-8-6-7-9-11(10)14(16)19/h4,10-11H,1,5-9H2,2-3H3
InChIKeyRXFDLUXNVOIFAT-UHFFFAOYSA-N
XLogP1.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxy]butan-2-yl prop-2-enoate?
The IUPAC name of 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxy]butan-2-yl prop-2-enoate (CID 67622892) is 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxy]butan-2-yl prop-2-enoate.
What is the SMILES notation for 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxy]butan-2-yl prop-2-enoate?
The canonical SMILES for 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxy]butan-2-yl prop-2-enoate is C=CC(=O)OC(C)(CC)ON1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxy]butan-2-yl prop-2-enoate?
The InChIKey is RXFDLUXNVOIFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-4-12(17)20-15(3,5-2)21-16-13(18)10-8-6-7-9-11(10)14(16)19/h4,10-11H,1,5-9H2,2-3H3.
What are the key properties of 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxy]butan-2-yl prop-2-enoate?
2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxy]butan-2-yl prop-2-enoate has a molecular weight of 295.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxy]butan-2-yl prop-2-enoate is sourced from PubChem (CID 67622892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).