ethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate

C13H18N2O4 — CID 79474682

IUPACethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)c1nc(C2CC3CCC2O3)no1
InChIInChI=1S/C13H18N2O4/c1-3-17-13(16)7(2)12-14-11(15-19-12)9-6-8-4-5-10(9)18-8/h7-10H,3-6H2,1-2H3
InChIKeyGSRUXABJXUWCAE-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.77
Rot. Bonds4

About ethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate

ethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 79474682) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID79474682
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)c1nc(C2CC3CCC2O3)no1
InChIInChI=1S/C13H18N2O4/c1-3-17-13(16)7(2)12-14-11(15-19-12)9-6-8-4-5-10(9)18-8/h7-10H,3-6H2,1-2H3
InChIKeyGSRUXABJXUWCAE-UHFFFAOYSA-N
XLogP1.77
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate with MolForge

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Related Compounds

3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540138
ethyl 4-amino-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-5-carboxylate
CID 116647743
ethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79965528
ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79482118
ethyl 2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoate
CID 79020555
2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798498
3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79200548
ethyl 2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-phenylacetate
CID 79482100
ethyl 3-methyl-2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79481673
ethyl 2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-4-methylpentanoate
CID 79481205
ethyl 4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 79482082
2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of ethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (CID 79474682) is ethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is CCOC(=O)C(C)c1nc(C2CC3CCC2O3)no1.
What is the InChIKey of ethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is GSRUXABJXUWCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-17-13(16)7(2)12-14-11(15-19-12)9-6-8-4-5-10(9)18-8/h7-10H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
ethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 266.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 79474682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).