[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C22H17FN2O5 — CID 8749844

IUPAC[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1c(COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)noc1-c1ccc(F)cc1
InChIInChI=1S/C22H17FN2O5/c1-12-18(24-30-19(12)14-7-9-15(23)10-8-14)11-29-22(28)13(2)25-20(26)16-5-3-4-6-17(16)21(25)27/h3-10,13H,11H2,1-2H3/t13-/m0/s1
InChIKeyXZOPXGAZFHVAJR-ZDUSSCGKSA-N
MW408.39 g/mol
LogP3.52
Rot. Bonds5

About [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8749844) has the molecular formula C22H17FN2O5 and a molecular weight of 408.39 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8749844
Molecular FormulaC22H17FN2O5
Molecular Weight408.39 g/mol
Exact Mass408.11
IUPAC Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1c(COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)noc1-c1ccc(F)cc1
InChIInChI=1S/C22H17FN2O5/c1-12-18(24-30-19(12)14-7-9-15(23)10-8-14)11-29-22(28)13(2)25-20(26)16-5-3-4-6-17(16)21(25)27/h3-10,13H,11H2,1-2H3/t13-/m0/s1
InChIKeyXZOPXGAZFHVAJR-ZDUSSCGKSA-N
XLogP3.52
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3559613
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46788877
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate
CID 8975152
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-chlorobenzoate
CID 8648003
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-naphthalen-2-yloxyacetate
CID 8741934
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 8751595
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate
CID 8648020
2-[1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108751197
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 8841400
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8848845
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 8942839
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8942361

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8749844) is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is Cc1c(COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)noc1-c1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is XZOPXGAZFHVAJR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17FN2O5/c1-12-18(24-30-19(12)14-7-9-15(23)10-8-14)11-29-22(28)13(2)25-20(26)16-5-3-4-6-17(16)21(25)27/h3-10,13H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 408.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8749844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).