5-[[(1S,3R,4S)-3-ethyl-4-methylcyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole

C13H22N2O2 — CID 70643230

IUPAC5-[[(1S,3R,4S)-3-ethyl-4-methylcyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
SMILESCC[C@@H]1C[C@@H](Cc2nc(COC)no2)C[C@@H]1C
InChIInChI=1S/C13H22N2O2/c1-4-11-6-10(5-9(11)2)7-13-14-12(8-16-3)15-17-13/h9-11H,4-8H2,1-3H3/t9-,10-,11+/m0/s1
InChIKeyIIYIQECBPTUSSW-GARJFASQSA-N
MW238.33 g/mol
LogP2.83
Rot. Bonds5

About 5-[[(1S,3R,4S)-3-ethyl-4-methylcyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole

5-[[(1S,3R,4S)-3-ethyl-4-methylcyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole (PubChem CID 70643230) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-[[(1S,3R,4S)-3-ethyl-4-methylcyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(1S,3R,4S)-3-ethyl-4-methylcyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
PubChem CID70643230
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name5-[[(1S,3R,4S)-3-ethyl-4-methylcyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
SMILESCC[C@@H]1C[C@@H](Cc2nc(COC)no2)C[C@@H]1C
InChIInChI=1S/C13H22N2O2/c1-4-11-6-10(5-9(11)2)7-13-14-12(8-16-3)15-17-13/h9-11H,4-8H2,1-3H3/t9-,10-,11+/m0/s1
InChIKeyIIYIQECBPTUSSW-GARJFASQSA-N
XLogP2.83
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,3R,4S)-3-ethyl-4-methylcyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[(1S,3R,4S)-3-ethyl-4-methylcyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole (CID 70643230) is 5-[[(1S,3R,4S)-3-ethyl-4-methylcyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(1S,3R,4S)-3-ethyl-4-methylcyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(1S,3R,4S)-3-ethyl-4-methylcyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole is CC[C@@H]1C[C@@H](Cc2nc(COC)no2)C[C@@H]1C.
What is the InChIKey of 5-[[(1S,3R,4S)-3-ethyl-4-methylcyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole?
The InChIKey is IIYIQECBPTUSSW-GARJFASQSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-4-11-6-10(5-9(11)2)7-13-14-12(8-16-3)15-17-13/h9-11H,4-8H2,1-3H3/t9-,10-,11+/m0/s1.
What are the key properties of 5-[[(1S,3R,4S)-3-ethyl-4-methylcyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole?
5-[[(1S,3R,4S)-3-ethyl-4-methylcyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole has a molecular weight of 238.33 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,3R,4S)-3-ethyl-4-methylcyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 70643230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).