[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C21H18FNO5 — CID 8666972

IUPAC[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCC(=O)c1cccc(F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H18FNO5/c1-12(2)18(23-19(25)15-8-3-4-9-16(15)20(23)26)21(27)28-11-17(24)13-6-5-7-14(22)10-13/h3-10,12,18H,11H2,1-2H3/t18-/m0/s1
InChIKeyUOVVZZLANHZZKH-SFHVURJKSA-N
MW383.38 g/mol
LogP2.87
Rot. Bonds6

About [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 8666972) has the molecular formula C21H18FNO5 and a molecular weight of 383.38 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID8666972
Molecular FormulaC21H18FNO5
Molecular Weight383.38 g/mol
Exact Mass383.12
IUPAC Name[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCC(=O)c1cccc(F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H18FNO5/c1-12(2)18(23-19(25)15-8-3-4-9-16(15)20(23)26)21(27)28-11-17(24)13-6-5-7-14(22)10-13/h3-10,12,18H,11H2,1-2H3/t18-/m0/s1
InChIKeyUOVVZZLANHZZKH-SFHVURJKSA-N
XLogP2.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.87
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

[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748000
[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51919964
[2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748005
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
[4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19646025
phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2883052
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2292752
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748031
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533867
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533902
[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3751012

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 8666972) is [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)[C@@H](C(=O)OCC(=O)c1cccc(F)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is UOVVZZLANHZZKH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18FNO5/c1-12(2)18(23-19(25)15-8-3-4-9-16(15)20(23)26)21(27)28-11-17(24)13-6-5-7-14(22)10-13/h3-10,12,18H,11H2,1-2H3/t18-/m0/s1.
What are the key properties of [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 383.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 8666972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).