methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C13H13NO4 — CID 46816833

IUPACmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCOC(=O)CCN1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C13H13NO4/c1-8-3-4-9-10(7-8)13(17)14(12(9)16)6-5-11(15)18-2/h3-4,7H,5-6H2,1-2H3
InChIKeyLCJHMLMLIAKAAB-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.15
Rot. Bonds3

About methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46816833) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46816833
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCOC(=O)CCN1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C13H13NO4/c1-8-3-4-9-10(7-8)13(17)14(12(9)16)6-5-11(15)18-2/h3-4,7H,5-6H2,1-2H3
InChIKeyLCJHMLMLIAKAAB-UHFFFAOYSA-N
XLogP1.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-amino-1-oxopropan-2-yl) 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816779
(2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55386366
N-methoxy-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 33101149
N-(2-methoxy-5-methylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30430739
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46625480
methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate
CID 101160848
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30792260
N-(2-hydroxypropyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 78855951
N-(2,6-dimethylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30433880
N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30426218
[(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816496

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 46816833) is methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is COC(=O)CCN1C(=O)c2ccc(C)cc2C1=O.
What is the InChIKey of methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is LCJHMLMLIAKAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8-3-4-9-10(7-8)13(17)14(12(9)16)6-5-11(15)18-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 247.25 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46816833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).