methyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate

C17H14ClNO5 — CID 98198291

IUPACmethyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
SMILESCOC(=O)c1cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C=C[C@H]3O2)ccc1Cl
InChIInChI=1S/C17H14ClNO5/c1-17-6-5-11(24-17)12-13(17)15(21)19(14(12)20)8-3-4-10(18)9(7-8)16(22)23-2/h3-7,11-13H,1-2H3/t11-,12-,13+,17-/m1/s1
InChIKeyFCBUFYFFWZMHFV-KOFHJDLBSA-N
MW347.75 g/mol
LogP1.96
Rot. Bonds2

About methyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate

methyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate (PubChem CID 98198291) has the molecular formula C17H14ClNO5 and a molecular weight of 347.75 g/mol. Its IUPAC name is methyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
PubChem CID98198291
Molecular FormulaC17H14ClNO5
Molecular Weight347.75 g/mol
Exact Mass347.06
IUPAC Namemethyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
SMILESCOC(=O)c1cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C=C[C@H]3O2)ccc1Cl
InChIInChI=1S/C17H14ClNO5/c1-17-6-5-11(24-17)12-13(17)15(21)19(14(12)20)8-3-4-10(18)9(7-8)16(22)23-2/h3-7,11-13H,1-2H3/t11-,12-,13+,17-/m1/s1
InChIKeyFCBUFYFFWZMHFV-KOFHJDLBSA-N
XLogP1.96
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 51.96
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 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate with MolForge

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Related Compounds

methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 715006
methyl 3-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoate
CID 2861224
methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 98198250
(3aS,4S,7R,7aS)-2-(4-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903643
(3aR,4S,7R,7aR)-2-(3-chloro-4-methylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 6544857
methyl 2-chloro-5-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6542278
ethyl 5-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 40589462
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,7R,7aS)-2-(4-acetylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124763492
(3aR,4R,7S,7aR)-2-(4-acetylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 40559012
(3aR,4S,7R,7aS)-2-(4-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2189413

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate?
The IUPAC name of methyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate (CID 98198291) is methyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate is COC(=O)c1cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C=C[C@H]3O2)ccc1Cl.
What is the InChIKey of methyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate?
The InChIKey is FCBUFYFFWZMHFV-KOFHJDLBSA-N. The full InChI is InChI=1S/C17H14ClNO5/c1-17-6-5-11(24-17)12-13(17)15(21)19(14(12)20)8-3-4-10(18)9(7-8)16(22)23-2/h3-7,11-13H,1-2H3/t11-,12-,13+,17-/m1/s1.
What are the key properties of methyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate?
methyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate has a molecular weight of 347.75 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 98198291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).