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

C23H21N3O5 — CID 51932454

IUPAC[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C23H21N3O5/c1-13(18-24-22(25-31-18)23(2,3)4)30-21(29)14-9-11-15(12-10-14)26-19(27)16-7-5-6-8-17(16)20(26)28/h5-13H,1-4H3/t13-/m0/s1
InChIKeyAFFXYQHVVIFFJZ-ZDUSSCGKSA-N
MW419.44 g/mol
LogP4.09
Rot. Bonds4

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

[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 51932454) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID51932454
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C23H21N3O5/c1-13(18-24-22(25-31-18)23(2,3)4)30-21(29)14-9-11-15(12-10-14)26-19(27)16-7-5-6-8-17(16)20(26)28/h5-13H,1-4H3/t13-/m0/s1
InChIKeyAFFXYQHVVIFFJZ-ZDUSSCGKSA-N
XLogP4.09
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.09
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

[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 31531796
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate
CID 55544853
[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 31810495
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 3,4-dimethoxybenzoate
CID 31437668
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate
CID 55569608
propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate
CID 168517843
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-phenylacetate
CID 55553350
[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate
CID 31531901
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-methylpropanoate
CID 55553227
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate
CID 55554140
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 5-methylpyrazine-2-carboxylate
CID 31437481
[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 31434734

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 51932454) is [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is C[C@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1nc(C(C)(C)C)no1.
What is the InChIKey of [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is AFFXYQHVVIFFJZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-13(18-24-22(25-31-18)23(2,3)4)30-21(29)14-9-11-15(12-10-14)26-19(27)16-7-5-6-8-17(16)20(26)28/h5-13H,1-4H3/t13-/m0/s1.
What are the key properties of [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 419.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 51932454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).