ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate

C16H26N2O3 — CID 79481673

IUPACethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(c1nc(C2CCC(C)CC2)no1)C(C)C
InChIInChI=1S/C16H26N2O3/c1-5-20-16(19)13(10(2)3)15-17-14(18-21-15)12-8-6-11(4)7-9-12/h10-13H,5-9H2,1-4H3
InChIKeyFKUJIYQZARJFPR-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.67
Rot. Bonds5

About ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate

ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 79481673) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID79481673
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Nameethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(c1nc(C2CCC(C)CC2)no1)C(C)C
InChIInChI=1S/C16H26N2O3/c1-5-20-16(19)13(10(2)3)15-17-14(18-21-15)12-8-6-11(4)7-9-12/h10-13H,5-9H2,1-4H3
InChIKeyFKUJIYQZARJFPR-UHFFFAOYSA-N
XLogP3.67
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345426
ethyl 3-methyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 80620100
3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 65390542
4-methyl-3-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 65402610
2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561054
(1S)-1-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263723
ethyl 2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-4-methylpentanoate
CID 79481205
ethyl 3-methyl-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butanoate
CID 79475145
ethyl 4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 79482082
1-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63345470
ethyl 3-methyl-2-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)butanoate
CID 116808604
ethyl 4-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 79475005

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate (CID 79481673) is ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(c1nc(C2CCC(C)CC2)no1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is FKUJIYQZARJFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-20-16(19)13(10(2)3)15-17-14(18-21-15)12-8-6-11(4)7-9-12/h10-13H,5-9H2,1-4H3.
What are the key properties of ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 294.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 79481673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).