3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid

C12H9F2NO5 — CID 106108327

IUPAC3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid
SMILESCOC(CN1C(=O)c2cc(F)c(F)cc2C1=O)C(=O)O
InChIInChI=1S/C12H9F2NO5/c1-20-9(12(18)19)4-15-10(16)5-2-7(13)8(14)3-6(5)11(15)17/h2-3,9H,4H2,1H3,(H,18,19)
InChIKeySAIFPFPAIGMYAD-UHFFFAOYSA-N
MW285.20 g/mol
LogP0.66
Rot. Bonds4

About 3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid

3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid (PubChem CID 106108327) has the molecular formula C12H9F2NO5 and a molecular weight of 285.20 g/mol. Its IUPAC name is 3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid
PubChem CID106108327
Molecular FormulaC12H9F2NO5
Molecular Weight285.20 g/mol
Exact Mass285.04
IUPAC Name3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid
SMILESCOC(CN1C(=O)c2cc(F)c(F)cc2C1=O)C(=O)O
InChIInChI=1S/C12H9F2NO5/c1-20-9(12(18)19)4-15-10(16)5-2-7(13)8(14)3-6(5)11(15)17/h2-3,9H,4H2,1H3,(H,18,19)
InChIKeySAIFPFPAIGMYAD-UHFFFAOYSA-N
XLogP0.66
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,6-Dimethylmorpholin-4-yl)butyl]isoindole-1,3-dione;oxalic acid
CID 16196164
Propan-2-yl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 272762
Ethyl 2-(1,3-dioxoisoindolin-2-yl)-2-fluoroacetate
CID 13594881
methyl 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-oxopropanoate
CID 11831747
(S)-(+)-2-Hydroxy-4-phthalimidobutyric Acid
CID 688218
3-(5-Fluoro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionic acid
CID 605702
2-(2-(2-Phthalimidoethoxy)ethoxy)acetic acid
CID 15078608
Ethyl 3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropanoate
CID 101233549
methyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoropropanoate
CID 135056176
Ethyl 4-(1,3-dioxoisoindolin-2-yl)-2-hydroxy-3,3-dimethylbutanoate
CID 2835832
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 3388122
2-(2,3-Dihydroxypropyl)-1H-isoindole-1,3(2H)-dione
CID 13166848

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid?
The IUPAC name of 3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid (CID 106108327) is 3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid.
What is the SMILES notation for 3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid?
The canonical SMILES for 3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid is COC(CN1C(=O)c2cc(F)c(F)cc2C1=O)C(=O)O.
What is the InChIKey of 3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid?
The InChIKey is SAIFPFPAIGMYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO5/c1-20-9(12(18)19)4-15-10(16)5-2-7(13)8(14)3-6(5)11(15)17/h2-3,9H,4H2,1H3,(H,18,19).
What are the key properties of 3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid?
3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid has a molecular weight of 285.20 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid is sourced from PubChem (CID 106108327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).