1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone

C9H13N3O2 — CID 115077275

IUPAC1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)c1noc(CC2CCNC2)n1
InChIInChI=1S/C9H13N3O2/c1-6(13)9-11-8(14-12-9)4-7-2-3-10-5-7/h7,10H,2-5H2,1H3
InChIKeyARGPJEDYJULRAO-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.42
Rot. Bonds3

About 1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone

1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone (PubChem CID 115077275) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone
PubChem CID115077275
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)c1noc(CC2CCNC2)n1
InChIInChI=1S/C9H13N3O2/c1-6(13)9-11-8(14-12-9)4-7-2-3-10-5-7/h7,10H,2-5H2,1H3
InChIKeyARGPJEDYJULRAO-UHFFFAOYSA-N
XLogP0.42
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115078529
3-cyclopropyl-5-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96753425
ethyl 5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole-3-carboxylate
CID 112631496
5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole
CID 80621101
3-(2-methyl-1,3-oxazol-4-yl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 114282546
3-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115077613
[5-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 115078486
1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078307
3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 115077325
5-(cyclopentylmethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63382576
3-(oxolan-3-yl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120842315
1-[5-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078131

Frequently Asked Questions

What is the IUPAC name of 1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone (CID 115077275) is 1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone is CC(=O)c1noc(CC2CCNC2)n1.
What is the InChIKey of 1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone?
The InChIKey is ARGPJEDYJULRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-6(13)9-11-8(14-12-9)4-7-2-3-10-5-7/h7,10H,2-5H2,1H3.
What are the key properties of 1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone?
1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone has a molecular weight of 195.22 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 115077275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).