methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate

C21H24N2O7 — CID 7906677

IUPACmethyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1
InChIInChI=1S/C21H24N2O7/c1-12-7-8-13(21(28)29-2)9-16(12)22-17(24)11-30-18(25)10-23-19(26)14-5-3-4-6-15(14)20(23)27/h7-9,14-15H,3-6,10-11H2,1-2H3,(H,22,24)/t14-,15-/m0/s1
InChIKeyMTJNWIFISHTONH-GJZGRUSLSA-N
MW416.43 g/mol
LogP1.44
Rot. Bonds6

About methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate

methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate (PubChem CID 7906677) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
PubChem CID7906677
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Namemethyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1
InChIInChI=1S/C21H24N2O7/c1-12-7-8-13(21(28)29-2)9-16(12)22-17(24)11-30-18(25)10-23-19(26)14-5-3-4-6-15(14)20(23)27/h7-9,14-15H,3-6,10-11H2,1-2H3,(H,22,24)/t14-,15-/m0/s1
InChIKeyMTJNWIFISHTONH-GJZGRUSLSA-N
XLogP1.44
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-methylbenzoate
CID 7920523
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513895
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906836
[2-(4-acetylanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513990
methyl 3-[[2-[2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7691145
methyl 4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxymethyl]benzoate
CID 46516650
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2386377
methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 9065797
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906706
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2500146
[2-(2-carbamoylanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906885
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2514072

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate (CID 7906677) is methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1.
What is the InChIKey of methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate?
The InChIKey is MTJNWIFISHTONH-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-12-7-8-13(21(28)29-2)9-16(12)22-17(24)11-30-18(25)10-23-19(26)14-5-3-4-6-15(14)20(23)27/h7-9,14-15H,3-6,10-11H2,1-2H3,(H,22,24)/t14-,15-/m0/s1.
What are the key properties of methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate has a molecular weight of 416.43 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 7906677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).