ethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate

C15H20N2O3 — CID 115586997

IUPACethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(C23CC4CC(CC(C4)C2)C3)o1
InChIInChI=1S/C15H20N2O3/c1-2-19-13(18)12-16-17-14(20-12)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11H,2-8H2,1H3
InChIKeyGPNDOTGSAGLQGV-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.71
Rot. Bonds3

About ethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 115586997) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID115586997
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nameethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(C23CC4CC(CC(C4)C2)C3)o1
InChIInChI=1S/C15H20N2O3/c1-2-19-13(18)12-16-17-14(20-12)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11H,2-8H2,1H3
InChIKeyGPNDOTGSAGLQGV-UHFFFAOYSA-N
XLogP2.71
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate (CID 115586997) is ethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(C23CC4CC(CC(C4)C2)C3)o1.
What is the InChIKey of ethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is GPNDOTGSAGLQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-19-13(18)12-16-17-14(20-12)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11H,2-8H2,1H3.
What are the key properties of ethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 115586997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).