[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

C24H23N3O5 — CID 55944378

IUPAC[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1nc(-c2ccc(C)cc2)no1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H23N3O5/c1-4-15(3)20(27-22(28)17-7-5-6-8-18(17)23(27)29)24(30)31-13-19-25-21(26-32-19)16-11-9-14(2)10-12-16/h5-12,15,20H,4,13H2,1-3H3/t15-,20-/m0/s1
InChIKeyYEXCXJDDSIQJEB-YWZLYKJASA-N
MW433.46 g/mol
LogP3.80
Rot. Bonds7

About [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (PubChem CID 55944378) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
PubChem CID55944378
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1nc(-c2ccc(C)cc2)no1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H23N3O5/c1-4-15(3)20(27-22(28)17-7-5-6-8-18(17)23(27)29)24(30)31-13-19-25-21(26-32-19)16-11-9-14(2)10-12-16/h5-12,15,20H,4,13H2,1-3H3/t15-,20-/m0/s1
InChIKeyYEXCXJDDSIQJEB-YWZLYKJASA-N
XLogP3.80
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46788877
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55355936
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
(2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55935128
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
1,3-benzothiazol-2-ylmethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942454
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46527236
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55366551
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 20896118
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-phenylsulfanylpropanoate
CID 8569046

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (CID 55944378) is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.
What is the SMILES notation for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The canonical SMILES for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OCc1nc(-c2ccc(C)cc2)no1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The InChIKey is YEXCXJDDSIQJEB-YWZLYKJASA-N. The full InChI is InChI=1S/C24H23N3O5/c1-4-15(3)20(27-22(28)17-7-5-6-8-18(17)23(27)29)24(30)31-13-19-25-21(26-32-19)16-11-9-14(2)10-12-16/h5-12,15,20H,4,13H2,1-3H3/t15-,20-/m0/s1.
What are the key properties of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate has a molecular weight of 433.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is sourced from PubChem (CID 55944378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).