1-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate

C18H17NO5 — CID 118895001

IUPAC1-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate
SMILESCC(CN1C(=O)C2C3C=CC(O3)C2C1=O)OC(=O)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-10(23-18(22)11-5-3-2-4-6-11)9-19-16(20)14-12-7-8-13(24-12)15(14)17(19)21/h2-8,10,12-15H,9H2,1H3
InChIKeyQRWTVCBSUACKCL-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.17
Rot. Bonds4

About 1-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate

1-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate (PubChem CID 118895001) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate.

Molecular Properties

Compound Name1-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate
PubChem CID118895001
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name1-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate
SMILESCC(CN1C(=O)C2C3C=CC(O3)C2C1=O)OC(=O)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-10(23-18(22)11-5-3-2-4-6-11)9-19-16(20)14-12-7-8-13(24-12)15(14)17(19)21/h2-8,10,12-15H,9H2,1H3
InChIKeyQRWTVCBSUACKCL-UHFFFAOYSA-N
XLogP1.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate?
The IUPAC name of 1-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate (CID 118895001) is 1-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate.
What is the SMILES notation for 1-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate?
The canonical SMILES for 1-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate is CC(CN1C(=O)C2C3C=CC(O3)C2C1=O)OC(=O)c1ccccc1.
What is the InChIKey of 1-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate?
The InChIKey is QRWTVCBSUACKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-10(23-18(22)11-5-3-2-4-6-11)9-19-16(20)14-12-7-8-13(24-12)15(14)17(19)21/h2-8,10,12-15H,9H2,1H3.
What are the key properties of 1-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate?
1-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate has a molecular weight of 327.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propan-2-yl benzoate is sourced from PubChem (CID 118895001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).