[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C17H20N2O5 — CID 55522143

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCC(C)Cc1noc(COC(=O)Cc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C17H20N2O5/c1-11(2)7-15-18-16(24-19-15)10-23-17(20)9-12-3-4-13-14(8-12)22-6-5-21-13/h3-4,8,11H,5-7,9-10H2,1-2H3
InChIKeyYOESRMXNPNGXHN-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.33
Rot. Bonds6

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 55522143) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID55522143
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCC(C)Cc1noc(COC(=O)Cc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C17H20N2O5/c1-11(2)7-15-18-16(24-19-15)10-23-17(20)9-12-3-4-13-14(8-12)22-6-5-21-13/h3-4,8,11H,5-7,9-10H2,1-2H3
InChIKeyYOESRMXNPNGXHN-UHFFFAOYSA-N
XLogP2.33
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate with MolForge

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Related Compounds

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 24631222
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55534243
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55533824
2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324018
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 60535051
(2,5-dimethylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324270
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
2-[4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]acetic acid
CID 43243859
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 55521981
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 35792891
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 55540151
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654469

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 55522143) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is CC(C)Cc1noc(COC(=O)Cc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is YOESRMXNPNGXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-11(2)7-15-18-16(24-19-15)10-23-17(20)9-12-3-4-13-14(8-12)22-6-5-21-13/h3-4,8,11H,5-7,9-10H2,1-2H3.
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 332.36 g/mol, XLogP of 2.33, 6 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 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 55522143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).