3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole

C12H21N3O2 — CID 116740578

IUPAC3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
SMILESCCOC(C)(CC)c1noc(C2CCCN2)n1
InChIInChI=1S/C12H21N3O2/c1-4-12(3,16-5-2)11-14-10(17-15-11)9-7-6-8-13-9/h9,13H,4-8H2,1-3H3
InChIKeyMUQOGSGLMRLRKA-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.16
Rot. Bonds5

About 3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole

3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole (PubChem CID 116740578) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
PubChem CID116740578
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
SMILESCCOC(C)(CC)c1noc(C2CCCN2)n1
InChIInChI=1S/C12H21N3O2/c1-4-12(3,16-5-2)11-14-10(17-15-11)9-7-6-8-13-9/h9,13H,4-8H2,1-3H3
InChIKeyMUQOGSGLMRLRKA-UHFFFAOYSA-N
XLogP2.16
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-2-yl)-3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazole
CID 116740654
3-(3-ethoxypentan-3-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900872
3-(2,2-dimethylpropyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900576
3-(2-ethoxybutan-2-yl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 116740597
3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 69256891
3-[2-(4-fluorophenyl)propan-2-yl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 64759567
3-(2-methoxybutan-2-yl)-5-thiomorpholin-3-yl-1,2,4-oxadiazole
CID 116740470
4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 116740558
1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 116740710
3-(1-ethoxyethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103832351
5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 104900718
5-(azepan-2-yl)-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazole
CID 116704264

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole (CID 116740578) is 3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole is CCOC(C)(CC)c1noc(C2CCCN2)n1.
What is the InChIKey of 3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
The InChIKey is MUQOGSGLMRLRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-12(3,16-5-2)11-14-10(17-15-11)9-7-6-8-13-9/h9,13H,4-8H2,1-3H3.
What are the key properties of 3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole has a molecular weight of 239.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxybutan-2-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 116740578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).