methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate

C17H15NO5 — CID 715006

IUPACmethyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](C)(O4)[C@H]3C2=O)c1
InChIInChI=1S/C17H15NO5/c1-17-7-6-11(23-17)12-13(17)15(20)18(14(12)19)10-5-3-4-9(8-10)16(21)22-2/h3-8,11-13H,1-2H3/t11-,12-,13+,17+/m0/s1
InChIKeyQHRTZOKZCQCLCG-APNQJHFZSA-N
MW313.31 g/mol
LogP1.31
Rot. Bonds2

About methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate

methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate (PubChem CID 715006) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
PubChem CID715006
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Namemethyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](C)(O4)[C@H]3C2=O)c1
InChIInChI=1S/C17H15NO5/c1-17-7-6-11(23-17)12-13(17)15(20)18(14(12)19)10-5-3-4-9(8-10)16(21)22-2/h3-8,11-13H,1-2H3/t11-,12-,13+,17+/m0/s1
InChIKeyQHRTZOKZCQCLCG-APNQJHFZSA-N
XLogP1.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
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'}

Analyze methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate with MolForge

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Related Compounds

methyl 3-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoate
CID 2861224
3-[(3aR,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 18389497
methyl 3-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 124541680
methyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 98198291
(3aS,4R,7S,7aS)-2-(3-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11905262
(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903873
ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 99735221
(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124763492
4-[(3aR,4R,7S,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 124763380
4-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 867788
(3aR,4R,7S,7aR)-2-(4-acetylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 40559012
methyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
CID 2859931

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
The IUPAC name of methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate (CID 715006) is methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate.
What is the SMILES notation for methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
The canonical SMILES for methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate is COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](C)(O4)[C@H]3C2=O)c1.
What is the InChIKey of methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
The InChIKey is QHRTZOKZCQCLCG-APNQJHFZSA-N. The full InChI is InChI=1S/C17H15NO5/c1-17-7-6-11(23-17)12-13(17)15(20)18(14(12)19)10-5-3-4-9(8-10)16(21)22-2/h3-8,11-13H,1-2H3/t11-,12-,13+,17+/m0/s1.
What are the key properties of methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate has a molecular weight of 313.31 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate is sourced from PubChem (CID 715006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).