3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

C12H21N3O — CID 63891700

IUPAC3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1CNCC1c1nc(CC(C)(C)C)no1
InChIInChI=1S/C12H21N3O/c1-8-6-13-7-9(8)11-14-10(15-16-11)5-12(2,3)4/h8-9,13H,5-7H2,1-4H3
InChIKeyRWJMQQQDRKNISM-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.98
Rot. Bonds2

About 3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 63891700) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID63891700
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1CNCC1c1nc(CC(C)(C)C)no1
InChIInChI=1S/C12H21N3O/c1-8-6-13-7-9(8)11-14-10(15-16-11)5-12(2,3)4/h8-9,13H,5-7H2,1-4H3
InChIKeyRWJMQQQDRKNISM-UHFFFAOYSA-N
XLogP1.98
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 63891700) is 3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is CC1CNCC1c1nc(CC(C)(C)C)no1.
What is the InChIKey of 3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is RWJMQQQDRKNISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-8-6-13-7-9(8)11-14-10(15-16-11)5-12(2,3)4/h8-9,13H,5-7H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 223.32 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 63891700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).