methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

C19H16N2O5 — CID 2788215

IUPACmethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H16N2O5/c1-11(21-17(23)14-8-3-4-9-15(14)18(21)24)16(22)20-13-7-5-6-12(10-13)19(25)26-2/h3-11H,1-2H3,(H,20,22)
InChIKeyCNFUTTUEXUKAIQ-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.10
Rot. Bonds4

About methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (PubChem CID 2788215) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
PubChem CID2788215
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Namemethyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H16N2O5/c1-11(21-17(23)14-8-3-4-9-15(14)18(21)24)16(22)20-13-7-5-6-12(10-13)19(25)26-2/h3-11H,1-2H3,(H,20,22)
InChIKeyCNFUTTUEXUKAIQ-UHFFFAOYSA-N
XLogP2.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxyphenyl)propanamide
CID 679819
(2S)-N-(3-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 7104334
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(3-ethylphenyl)propanamide
CID 7994568
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate
CID 31781233
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 2787122
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
methyl 3-(2-phenylpropanoylamino)benzoate
CID 104916705
(2R)-N-(4-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 721438
methyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
CID 24608479
(2R)-N-(3-chlorophenyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 31779050

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The IUPAC name of methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (CID 2788215) is methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The InChIKey is CNFUTTUEXUKAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-11(21-17(23)14-8-3-4-9-15(14)18(21)24)16(22)20-13-7-5-6-12(10-13)19(25)26-2/h3-11H,1-2H3,(H,20,22).
What are the key properties of methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate has a molecular weight of 352.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 2788215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).