methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate

C20H21NO6 — CID 22108794

IUPACmethyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C20H21NO6/c1-26-20(25)14-6-4-5-13(11-14)12-27-17(22)9-10-21-18(23)15-7-2-3-8-16(15)19(21)24/h2-6,11,15-16H,7-10,12H2,1H3
InChIKeyPKYZLGKPEGEMAS-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.86
Rot. Bonds6

About methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate

methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate (PubChem CID 22108794) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate
PubChem CID22108794
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Namemethyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C20H21NO6/c1-26-20(25)14-6-4-5-13(11-14)12-27-17(22)9-10-21-18(23)15-7-2-3-8-16(15)19(21)24/h2-6,11,15-16H,7-10,12H2,1H3
InChIKeyPKYZLGKPEGEMAS-UHFFFAOYSA-N
XLogP1.86
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate with MolForge

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644846
methyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate
CID 7635333
dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate
CID 8892830
methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984
(4-cyanophenyl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351099
[2-(3-fluorophenyl)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8675806
[2-(3-fluorophenyl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8675803
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644687
methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate
CID 51531165
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644691
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351064
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 92518550

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate?
The IUPAC name of methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate (CID 22108794) is methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate.
What is the SMILES notation for methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate?
The canonical SMILES for methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate is COC(=O)c1cccc(COC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate?
The InChIKey is PKYZLGKPEGEMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-26-20(25)14-6-4-5-13(11-14)12-27-17(22)9-10-21-18(23)15-7-2-3-8-16(15)19(21)24/h2-6,11,15-16H,7-10,12H2,1H3.
What are the key properties of methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate?
methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate has a molecular weight of 371.39 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate is sourced from PubChem (CID 22108794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).