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

C20H15N3O5 — CID 31810495

IUPAC[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCc1noc([C@H](C)OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)n1
InChIInChI=1S/C20H15N3O5/c1-11(17-21-12(2)22-28-17)27-20(26)13-6-5-7-14(10-13)23-18(24)15-8-3-4-9-16(15)19(23)25/h3-11H,1-2H3/t11-/m0/s1
InChIKeyLYKZVPLZWSNTLT-NSHDSACASA-N
MW377.36 g/mol
LogP3.10
Rot. Bonds4

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

[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 31810495) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID31810495
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCc1noc([C@H](C)OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)n1
InChIInChI=1S/C20H15N3O5/c1-11(17-21-12(2)22-28-17)27-20(26)13-6-5-7-14(10-13)23-18(24)15-8-3-4-9-16(15)19(23)25/h3-11H,1-2H3/t11-/m0/s1
InChIKeyLYKZVPLZWSNTLT-NSHDSACASA-N
XLogP3.10
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.10
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

[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 51932454
[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 9477230
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(4-fluorophenyl)methoxy]benzoate
CID 55546268
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55530797
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1298370
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2599918
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 1340634
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 42969290
(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217607
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126184956
[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 99805544
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 55546419

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 31810495) is [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is Cc1noc([C@H](C)OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)n1.
What is the InChIKey of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is LYKZVPLZWSNTLT-NSHDSACASA-N. The full InChI is InChI=1S/C20H15N3O5/c1-11(17-21-12(2)22-28-17)27-20(26)13-6-5-7-14(10-13)23-18(24)15-8-3-4-9-16(15)19(23)25/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 377.36 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 31810495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).