2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one

C12H18N2O3 — CID 63561422

IUPAC2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(CC2CCCO2)no1
InChIInChI=1S/C12H18N2O3/c1-3-10(15)8(2)12-13-11(14-17-12)7-9-5-4-6-16-9/h8-9H,3-7H2,1-2H3
InChIKeyICMILUHQGJODLT-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.87
Rot. Bonds5

About 2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one

2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one (PubChem CID 63561422) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one.

Molecular Properties

Compound Name2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
PubChem CID63561422
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(CC2CCCO2)no1
InChIInChI=1S/C12H18N2O3/c1-3-10(15)8(2)12-13-11(14-17-12)7-9-5-4-6-16-9/h8-9H,3-7H2,1-2H3
InChIKeyICMILUHQGJODLT-UHFFFAOYSA-N
XLogP1.87
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915241
2-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 113391743
1,1,1-trifluoro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63744057
N,4-dimethyl-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63347217
2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 65144228
2,2-dimethyl-1-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43470381
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)pentan-3-one
CID 80610154
2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 79964177
3-amino-1-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837262
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 65138258
2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561054
3-methyl-1-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 113391746

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The IUPAC name of 2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one (CID 63561422) is 2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one.
What is the SMILES notation for 2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The canonical SMILES for 2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one is CCC(=O)C(C)c1nc(CC2CCCO2)no1.
What is the InChIKey of 2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The InChIKey is ICMILUHQGJODLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-10(15)8(2)12-13-11(14-17-12)7-9-5-4-6-16-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one has a molecular weight of 238.29 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one is sourced from PubChem (CID 63561422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).