ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate

C17H15NO5 — CID 98068660

IUPACethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3O2)cc1
InChIInChI=1S/C17H15NO5/c1-2-22-17(21)9-3-5-10(6-4-9)18-15(19)13-11-7-8-12(23-11)14(13)16(18)20/h3-8,11-14H,2H2,1H3/t11-,12-,13-,14-/m0/s1
InChIKeyQBAAYTJNDVIWIZ-XUXIUFHCSA-N
MW313.31 g/mol
LogP1.31
Rot. Bonds3

About ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate

ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate (PubChem CID 98068660) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
PubChem CID98068660
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Nameethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3O2)cc1
InChIInChI=1S/C17H15NO5/c1-2-22-17(21)9-3-5-10(6-4-9)18-15(19)13-11-7-8-12(23-11)14(13)16(18)20/h3-8,11-14H,2H2,1H3/t11-,12-,13-,14-/m0/s1
InChIKeyQBAAYTJNDVIWIZ-XUXIUFHCSA-N
XLogP1.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.31
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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Related Compounds

2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59018506
(3aR,4R,7R,7aR)-2-(4-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99724475
ethyl 4-[(3aR,4S,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 715009
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
ethyl 4-[(1R,2S,6S,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126373935
[4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 98119265
ethyl 4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124724602
ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
CID 51666098
ethyl 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2176334
butyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2907659
(3aS,4R,7S,7aR)-2-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 1489201
ethyl 4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoate
CID 3416850

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate?
The IUPAC name of ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate (CID 98068660) is ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3O2)cc1.
What is the InChIKey of ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate?
The InChIKey is QBAAYTJNDVIWIZ-XUXIUFHCSA-N. The full InChI is InChI=1S/C17H15NO5/c1-2-22-17(21)9-3-5-10(6-4-9)18-15(19)13-11-7-8-12(23-11)14(13)16(18)20/h3-8,11-14H,2H2,1H3/t11-,12-,13-,14-/m0/s1.
What are the key properties of ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate?
ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate has a molecular weight of 313.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate is sourced from PubChem (CID 98068660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).