methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate

C13H20N2O3 — CID 79475090

IUPACmethyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(C2CCC(C)(C)CC2)no1
InChIInChI=1S/C13H20N2O3/c1-13(2)6-4-9(5-7-13)12-14-10(18-15-12)8-11(16)17-3/h9H,4-8H2,1-3H3
InChIKeyRZFNKONEZPKCHL-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.47
Rot. Bonds3

About methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate

methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 79475090) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate
PubChem CID79475090
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(C2CCC(C)(C)CC2)no1
InChIInChI=1S/C13H20N2O3/c1-13(2)6-4-9(5-7-13)12-14-10(18-15-12)8-11(16)17-3/h9H,4-8H2,1-3H3
InChIKeyRZFNKONEZPKCHL-UHFFFAOYSA-N
XLogP2.47
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 65390085
methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115336087
4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65390677
methyl 2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate
CID 116744165
1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 65391274
1-cyclopropyl-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 65391668
1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-3-methoxypropan-2-one
CID 63346911
1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 65392265
methyl 2-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474215
methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 103344566
1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)butan-2-one
CID 63346866
1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 65389890

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate (CID 79475090) is methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate is COC(=O)Cc1nc(C2CCC(C)(C)CC2)no1.
What is the InChIKey of methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is RZFNKONEZPKCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2)6-4-9(5-7-13)12-14-10(18-15-12)8-11(16)17-3/h9H,4-8H2,1-3H3.
What are the key properties of methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate?
methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate has a molecular weight of 252.31 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate is sourced from PubChem (CID 79475090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).