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

C18H18N2O5 — CID 51531165

IUPACmethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
InChIInChI=1S/C18H18N2O5/c1-25-18(24)11-5-4-6-12(9-11)19-15(21)10-20-16(22)13-7-2-3-8-14(13)17(20)23/h2-6,9,13-14H,7-8,10H2,1H3,(H,19,21)/t13-,14-/m0/s1
InChIKeyDOFNSMYBSBXXBH-KBPBESRZSA-N
MW342.35 g/mol
LogP1.36
Rot. Bonds4

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

methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate (PubChem CID 51531165) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate
PubChem CID51531165
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namemethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
InChIInChI=1S/C18H18N2O5/c1-25-18(24)11-5-4-6-12(9-11)19-15(21)10-20-16(22)13-7-2-3-8-14(13)17(20)23/h2-6,9,13-14H,7-8,10H2,1H3,(H,19,21)/t13-,14-/m0/s1
InChIKeyDOFNSMYBSBXXBH-KBPBESRZSA-N
XLogP1.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
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-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)acetamide
CID 7952292
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-ethylphenyl)acetamide
CID 7935145
methyl 3-[[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
CID 124628761
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 8543298
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-acetylphenyl)propanamide
CID 2679152
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 7733779
N-(3,5-dimethoxyphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 4805818
N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 5111321
methyl 3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate
CID 41293042
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 42902520
methyl 3-[[2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]benzoate
CID 16557283

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate (CID 51531165) is methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1.
What is the InChIKey of methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate?
The InChIKey is DOFNSMYBSBXXBH-KBPBESRZSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-25-18(24)11-5-4-6-12(9-11)19-15(21)10-20-16(22)13-7-2-3-8-14(13)17(20)23/h2-6,9,13-14H,7-8,10H2,1H3,(H,19,21)/t13-,14-/m0/s1.
What are the key properties of methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate?
methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate has a molecular weight of 342.35 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 51531165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).