3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole

C13H23N3O — CID 106983393

IUPAC3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCCC(C)c1noc(C2(C(C)C)CCNC2)n1
InChIInChI=1S/C13H23N3O/c1-5-10(4)11-15-12(17-16-11)13(9(2)3)6-7-14-8-13/h9-10,14H,5-8H2,1-4H3
InChIKeyMEHPEANDJNITJG-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.47
Rot. Bonds4

About 3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 106983393) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID106983393
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCCC(C)c1noc(C2(C(C)C)CCNC2)n1
InChIInChI=1S/C13H23N3O/c1-5-10(4)11-15-12(17-16-11)13(9(2)3)6-7-14-8-13/h9-10,14H,5-8H2,1-4H3
InChIKeyMEHPEANDJNITJG-UHFFFAOYSA-N
XLogP2.47
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-butan-2-yl-5-(3-ethylpiperidin-3-yl)-1,2,4-oxadiazole
CID 63718510
3-(1-ethoxycyclopentyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106983493
3-butan-2-yl-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 83071344
3-(cyclopentylsulfanylmethyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106983407
3-(2-methyloxan-2-yl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106983445
3-(2-methylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106983333
5-(3-propan-2-ylpyrrolidin-3-yl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 106983380
3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106983519
3-(3-methyl-4-pyridinyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106983458
5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106983360
3-(3-chloro-4-fluorophenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106983391
3-butan-2-yl-5-(3,3-dimethylpiperidin-2-yl)-1,2,4-oxadiazole
CID 114085116

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 106983393) is 3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole is CCC(C)c1noc(C2(C(C)C)CCNC2)n1.
What is the InChIKey of 3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is MEHPEANDJNITJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-5-10(4)11-15-12(17-16-11)13(9(2)3)6-7-14-8-13/h9-10,14H,5-8H2,1-4H3.
What are the key properties of 3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 237.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 106983393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).