3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole

C14H25N3O — CID 55165950

IUPAC3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCCCC1(c2nc(CCC(C)C)no2)CCNC1
InChIInChI=1S/C14H25N3O/c1-4-7-14(8-9-15-10-14)13-16-12(17-18-13)6-5-11(2)3/h11,15H,4-10H2,1-3H3
InChIKeyBKJJMMGRBHQXDM-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.69
Rot. Bonds6

About 3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 55165950) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID55165950
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCCCC1(c2nc(CCC(C)C)no2)CCNC1
InChIInChI=1S/C14H25N3O/c1-4-7-14(8-9-15-10-14)13-16-12(17-18-13)6-5-11(2)3/h11,15H,4-10H2,1-3H3
InChIKeyBKJJMMGRBHQXDM-UHFFFAOYSA-N
XLogP2.69
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 55165950) is 3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole is CCCC1(c2nc(CCC(C)C)no2)CCNC1.
What is the InChIKey of 3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is BKJJMMGRBHQXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-4-7-14(8-9-15-10-14)13-16-12(17-18-13)6-5-11(2)3/h11,15H,4-10H2,1-3H3.
What are the key properties of 3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 251.37 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 55165950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).