ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

C13H11NO4 — CID 693846

IUPACethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC=COC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11NO4/c1-3-18-13(17)8(2)14-11(15)9-6-4-5-7-10(9)12(14)16/h3-8H,1H2,2H3/t8-/m1/s1
InChIKeyFJDKQXNNCZPHPL-MRVPVSSYSA-N
MW245.23 g/mol
LogP1.36
Rot. Bonds3

About ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 693846) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Nameethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID693846
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Nameethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC=COC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11NO4/c1-3-18-13(17)8(2)14-11(15)9-6-4-5-7-10(9)12(14)16/h3-8H,1H2,2H3/t8-/m1/s1
InChIKeyFJDKQXNNCZPHPL-MRVPVSSYSA-N
XLogP1.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926563
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926560
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
[(1R)-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926307
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597534
9H-fluoren-9-yl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926526
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2788098
2-(1,3-dioxoisoindol-2-yl)propanehydrazide
CID 23761283
2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 102250503

Frequently Asked Questions

What is the IUPAC name of ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 693846) is ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is C=COC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is FJDKQXNNCZPHPL-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-3-18-13(17)8(2)14-11(15)9-6-4-5-7-10(9)12(14)16/h3-8H,1H2,2H3/t8-/m1/s1.
What are the key properties of ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 245.23 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 693846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).