[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C19H21N3O5 — CID 55533914

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)OCc1nc(CC(C)C)no1)C2=O
InChIInChI=1S/C19H21N3O5/c1-11(2)8-15-20-16(27-21-15)10-26-17(23)6-7-22-18(24)13-5-4-12(3)9-14(13)19(22)25/h4-5,9,11H,6-8,10H2,1-3H3
InChIKeyILKDYNWWYHXGJB-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.31
Rot. Bonds7

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 55533914) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID55533914
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)OCc1nc(CC(C)C)no1)C2=O
InChIInChI=1S/C19H21N3O5/c1-11(2)8-15-20-16(27-21-15)10-26-17(23)6-7-22-18(24)13-5-4-12(3)9-14(13)19(22)25/h4-5,9,11H,6-8,10H2,1-3H3
InChIKeyILKDYNWWYHXGJB-UHFFFAOYSA-N
XLogP2.31
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.31
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-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 55521981
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46527236
(1-amino-1-oxopropan-2-yl) 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816779
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
(2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55386366
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55533824
1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392200
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 36828821
[3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816578
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 35463053
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate
CID 55540214
(4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816411

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 55533914) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc2c(c1)C(=O)N(CCC(=O)OCc1nc(CC(C)C)no1)C2=O.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is ILKDYNWWYHXGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-11(2)8-15-20-16(27-21-15)10-26-17(23)6-7-22-18(24)13-5-4-12(3)9-14(13)19(22)25/h4-5,9,11H,6-8,10H2,1-3H3.
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 371.39 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 55533914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).