2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate

C14H13NO5 — CID 42970136

IUPAC2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(=O)COC(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO5/c1-8(16)7-20-14(19)9(2)15-12(17)10-5-3-4-6-11(10)13(15)18/h3-6,9H,7H2,1-2H3
InChIKeyXAAAMFJDHVHHKS-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.80
Rot. Bonds4

About 2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate

2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 42970136) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID42970136
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(=O)COC(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO5/c1-8(16)7-20-14(19)9(2)15-12(17)10-5-3-4-6-11(10)13(15)18/h3-6,9H,7H2,1-2H3
InChIKeyXAAAMFJDHVHHKS-UHFFFAOYSA-N
XLogP0.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597192
2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 8752153
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2360486
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597534
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597116
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1311205
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 102250503
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597640

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of 2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 42970136) is 2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for 2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for 2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate is CC(=O)COC(=O)C(C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is XAAAMFJDHVHHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-8(16)7-20-14(19)9(2)15-12(17)10-5-3-4-6-11(10)13(15)18/h3-6,9H,7H2,1-2H3.
What are the key properties of 2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 275.26 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 42970136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).