[(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate

C13H13NO5 — CID 98387634

IUPAC[(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)ON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C13H13NO5/c1-6(2)5-9(15)19-14-12(16)10-7-3-4-8(18-7)11(10)13(14)17/h3-5,7-8,10-11H,1-2H3/t7-,8-,10-,11+/m1/s1
InChIKeyGZWDTRFQWGOSEP-OYBPUVFXSA-N
MW263.25 g/mol
LogP0.35
Rot. Bonds2

About [(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate

[(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate (PubChem CID 98387634) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is [(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate
PubChem CID98387634
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name[(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)ON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C13H13NO5/c1-6(2)5-9(15)19-14-12(16)10-7-3-4-8(18-7)11(10)13(14)17/h3-5,7-8,10-11H,1-2H3/t7-,8-,10-,11+/m1/s1
InChIKeyGZWDTRFQWGOSEP-OYBPUVFXSA-N
XLogP0.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 [(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate?
The IUPAC name of [(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate (CID 98387634) is [(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)ON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1.
What is the InChIKey of [(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate?
The InChIKey is GZWDTRFQWGOSEP-OYBPUVFXSA-N. The full InChI is InChI=1S/C13H13NO5/c1-6(2)5-9(15)19-14-12(16)10-7-3-4-8(18-7)11(10)13(14)17/h3-5,7-8,10-11H,1-2H3/t7-,8-,10-,11+/m1/s1.
What are the key properties of [(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate?
[(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate has a molecular weight of 263.25 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 98387634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).