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

C19H22N2O6 — CID 98472876

IUPACmethyl 2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C19H22N2O6/c1-26-11-7-8-15(14(9-11)19(25)27-2)20-16(22)10-21-17(23)12-5-3-4-6-13(12)18(21)24/h7-9,12-13H,3-6,10H2,1-2H3,(H,20,22)/t12-,13+
InChIKeyBJYCDPQIIBDFMP-BETUJISGSA-N
MW374.39 g/mol
LogP1.60
Rot. Bonds5

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

methyl 2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-5-methoxybenzoate (PubChem CID 98472876) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl 2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-5-methoxybenzoate
PubChem CID98472876
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Namemethyl 2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C19H22N2O6/c1-26-11-7-8-15(14(9-11)19(25)27-2)20-16(22)10-21-17(23)12-5-3-4-6-13(12)18(21)24/h7-9,12-13H,3-6,10H2,1-2H3,(H,20,22)/t12-,13+
InChIKeyBJYCDPQIIBDFMP-BETUJISGSA-N
XLogP1.60
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-5-methoxybenzoate 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-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2654454
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2708221
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513782
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methyl-2-phenylmethoxyphenyl)acetamide
CID 60536113
methyl 2-[[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
CID 1330975
N-(2,5-dimethoxyphenyl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 6600773
N-(2,5-dimethoxyphenyl)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98232752
N-(2,5-dimethoxyphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetamide
CID 2924640
methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 8835199
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide
CID 2708354

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-5-methoxybenzoate?
The IUPAC name of methyl 2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-5-methoxybenzoate (CID 98472876) is methyl 2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-5-methoxybenzoate.
What is the SMILES notation for methyl 2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-5-methoxybenzoate?
The canonical SMILES for methyl 2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-5-methoxybenzoate is COC(=O)c1cc(OC)ccc1NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of methyl 2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-5-methoxybenzoate?
The InChIKey is BJYCDPQIIBDFMP-BETUJISGSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-26-11-7-8-15(14(9-11)19(25)27-2)20-16(22)10-21-17(23)12-5-3-4-6-13(12)18(21)24/h7-9,12-13H,3-6,10H2,1-2H3,(H,20,22)/t12-,13+.
What are the key properties of methyl 2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-5-methoxybenzoate?
methyl 2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-5-methoxybenzoate has a molecular weight of 374.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-5-methoxybenzoate is sourced from PubChem (CID 98472876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).