5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one

C7H11N3O2 — CID 115077243

IUPAC5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one
SMILESO=c1nc(CC2CCNC2)o[nH]1
InChIInChI=1S/C7H11N3O2/c11-7-9-6(12-10-7)3-5-1-2-8-4-5/h5,8H,1-4H2,(H,10,11)
InChIKeyTZHGIVFRLYKWNE-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.49
Rot. Bonds2

About 5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one

5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one (PubChem CID 115077243) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one.

Molecular Properties

Compound Name5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one
PubChem CID115077243
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one
SMILESO=c1nc(CC2CCNC2)o[nH]1
InChIInChI=1S/C7H11N3O2/c11-7-9-6(12-10-7)3-5-1-2-8-4-5/h5,8H,1-4H2,(H,10,11)
InChIKeyTZHGIVFRLYKWNE-UHFFFAOYSA-N
XLogP-0.49
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-5-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96753425
1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone
CID 115077275
3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 115077325
2-(pyrrolidin-3-ylmethyl)-1,3-oxazole-5-carbaldehyde
CID 115085208
3-(1-ethoxycyclopentyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 116741349
4-methyl-2-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-1,3-oxazole
CID 105493991
2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole
CID 116995899
3-(2-methyl-1,3-oxazol-4-yl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 114282546
4-methyl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-5-one
CID 115016435
2-[2-(pyrrolidin-3-ylmethyl)-1,3-oxazol-5-yl]propan-1-ol
CID 115085252
[2-(piperidin-3-ylmethyl)-1,3-oxazol-4-yl]methanamine
CID 115083426
3-(oxolan-3-yl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120842315

Frequently Asked Questions

What is the IUPAC name of 5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one?
The IUPAC name of 5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one (CID 115077243) is 5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one.
What is the SMILES notation for 5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one?
The canonical SMILES for 5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one is O=c1nc(CC2CCNC2)o[nH]1.
What is the InChIKey of 5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one?
The InChIKey is TZHGIVFRLYKWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c11-7-9-6(12-10-7)3-5-1-2-8-4-5/h5,8H,1-4H2,(H,10,11).
What are the key properties of 5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one?
5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one has a molecular weight of 169.18 g/mol, XLogP of -0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one is sourced from PubChem (CID 115077243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).