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

C14H25N3O — CID 55205851

IUPAC3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole
SMILESCC(Cc1nc(C2CCCN2)no1)CC(C)(C)C
InChIInChI=1S/C14H25N3O/c1-10(9-14(2,3)4)8-12-16-13(17-18-12)11-6-5-7-15-11/h10-11,15H,5-9H2,1-4H3
InChIKeyTWJNUCPQBSVBOD-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.11
Rot. Bonds4

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

3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole (PubChem CID 55205851) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole
PubChem CID55205851
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole
SMILESCC(Cc1nc(C2CCCN2)no1)CC(C)(C)C
InChIInChI=1S/C14H25N3O/c1-10(9-14(2,3)4)8-12-16-13(17-18-12)11-6-5-7-15-11/h10-11,15H,5-9H2,1-4H3
InChIKeyTWJNUCPQBSVBOD-UHFFFAOYSA-N
XLogP3.11
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 84688673
2-[5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-3-yl]morpholine
CID 103971802
5-nonyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 65427943
5-tert-butyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317586
N,N-dimethyl-1-(3-piperidin-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 63189531
5-butan-2-yl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317308
3-[(2S)-azepan-2-yl]-5-(2-propan-2-yloxyethyl)-1,2,4-oxadiazole
CID 97345764
5-(cyclobutylmethyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 104879874
N-methyl-1-(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 115081093
5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317448
5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317452
5-(2-phenylethyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317905

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole?
The IUPAC name of 3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole (CID 55205851) is 3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole is CC(Cc1nc(C2CCCN2)no1)CC(C)(C)C.
What is the InChIKey of 3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole?
The InChIKey is TWJNUCPQBSVBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-10(9-14(2,3)4)8-12-16-13(17-18-12)11-6-5-7-15-11/h10-11,15H,5-9H2,1-4H3.
What are the key properties of 3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole?
3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole has a molecular weight of 251.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole is sourced from PubChem (CID 55205851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).