(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate

C21H26N2O5 — CID 71885260

IUPAC(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate
SMILESCC(C)(C)c1noc(COC(=O)C2(c3ccc4c(c3)OCO4)CCCCC2)n1
InChIInChI=1S/C21H26N2O5/c1-20(2,3)18-22-17(28-23-18)12-25-19(24)21(9-5-4-6-10-21)14-7-8-15-16(11-14)27-13-26-15/h7-8,11H,4-6,9-10,12-13H2,1-3H3
InChIKeyZVSNPRKSBVNDTH-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.04
Rot. Bonds4

About (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate

(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate (PubChem CID 71885260) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate
PubChem CID71885260
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate
SMILESCC(C)(C)c1noc(COC(=O)C2(c3ccc4c(c3)OCO4)CCCCC2)n1
InChIInChI=1S/C21H26N2O5/c1-20(2,3)18-22-17(28-23-18)12-25-19(24)21(9-5-4-6-10-21)14-7-8-15-16(11-14)27-13-26-15/h7-8,11H,4-6,9-10,12-13H2,1-3H3
InChIKeyZVSNPRKSBVNDTH-UHFFFAOYSA-N
XLogP4.04
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate?
The IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate (CID 71885260) is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate?
The canonical SMILES for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate is CC(C)(C)c1noc(COC(=O)C2(c3ccc4c(c3)OCO4)CCCCC2)n1.
What is the InChIKey of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate?
The InChIKey is ZVSNPRKSBVNDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-20(2,3)18-22-17(28-23-18)12-25-19(24)21(9-5-4-6-10-21)14-7-8-15-16(11-14)27-13-26-15/h7-8,11H,4-6,9-10,12-13H2,1-3H3.
What are the key properties of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate?
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 71885260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).