3-methyl-5-(2-methylpropyl)-2-pyrrolidin-3-yl-1,3,4-oxadiazol-3-ium

C11H20N3O+ — CID 91494658

IUPAC3-methyl-5-(2-methylpropyl)-2-pyrrolidin-3-yl-1,3,4-oxadiazol-3-ium
SMILESCC(C)Cc1n[n+](C)c(C2CCNC2)o1
InChIInChI=1S/C11H20N3O/c1-8(2)6-10-13-14(3)11(15-10)9-4-5-12-7-9/h8-9,12H,4-7H2,1-3H3/q+1
InChIKeyRTHGRKUHOZQCQJ-UHFFFAOYSA-N
MW210.30 g/mol
LogP0.77
Rot. Bonds3

About 3-methyl-5-(2-methylpropyl)-2-pyrrolidin-3-yl-1,3,4-oxadiazol-3-ium

3-methyl-5-(2-methylpropyl)-2-pyrrolidin-3-yl-1,3,4-oxadiazol-3-ium (PubChem CID 91494658) has the molecular formula C11H20N3O+ and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-methyl-5-(2-methylpropyl)-2-pyrrolidin-3-yl-1,3,4-oxadiazol-3-ium.

Molecular Properties

Compound Name3-methyl-5-(2-methylpropyl)-2-pyrrolidin-3-yl-1,3,4-oxadiazol-3-ium
PubChem CID91494658
Molecular FormulaC11H20N3O+
Molecular Weight210.30 g/mol
Exact Mass210.16
IUPAC Name3-methyl-5-(2-methylpropyl)-2-pyrrolidin-3-yl-1,3,4-oxadiazol-3-ium
SMILESCC(C)Cc1n[n+](C)c(C2CCNC2)o1
InChIInChI=1S/C11H20N3O/c1-8(2)6-10-13-14(3)11(15-10)9-4-5-12-7-9/h8-9,12H,4-7H2,1-3H3/q+1
InChIKeyRTHGRKUHOZQCQJ-UHFFFAOYSA-N
XLogP0.77
TPSA41.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methylpropyl)-2-pyrrolidin-3-yl-1,3,4-oxadiazol-3-ium?
The IUPAC name of 3-methyl-5-(2-methylpropyl)-2-pyrrolidin-3-yl-1,3,4-oxadiazol-3-ium (CID 91494658) is 3-methyl-5-(2-methylpropyl)-2-pyrrolidin-3-yl-1,3,4-oxadiazol-3-ium.
What is the SMILES notation for 3-methyl-5-(2-methylpropyl)-2-pyrrolidin-3-yl-1,3,4-oxadiazol-3-ium?
The canonical SMILES for 3-methyl-5-(2-methylpropyl)-2-pyrrolidin-3-yl-1,3,4-oxadiazol-3-ium is CC(C)Cc1n[n+](C)c(C2CCNC2)o1.
What is the InChIKey of 3-methyl-5-(2-methylpropyl)-2-pyrrolidin-3-yl-1,3,4-oxadiazol-3-ium?
The InChIKey is RTHGRKUHOZQCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N3O/c1-8(2)6-10-13-14(3)11(15-10)9-4-5-12-7-9/h8-9,12H,4-7H2,1-3H3/q+1.
What are the key properties of 3-methyl-5-(2-methylpropyl)-2-pyrrolidin-3-yl-1,3,4-oxadiazol-3-ium?
3-methyl-5-(2-methylpropyl)-2-pyrrolidin-3-yl-1,3,4-oxadiazol-3-ium has a molecular weight of 210.30 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylpropyl)-2-pyrrolidin-3-yl-1,3,4-oxadiazol-3-ium is sourced from PubChem (CID 91494658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).