methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate

C13H18N2O3 — CID 155060497

IUPACmethyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3nnc(C)o3)(CC1)CC2
InChIInChI=1S/C13H18N2O3/c1-9-14-15-10(18-9)12-3-6-13(7-4-12,8-5-12)11(16)17-2/h3-8H2,1-2H3
InChIKeyAKXPELHVCVOQBG-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.14
Rot. Bonds2

About methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate

methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 155060497) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID155060497
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3nnc(C)o3)(CC1)CC2
InChIInChI=1S/C13H18N2O3/c1-9-14-15-10(18-9)12-3-6-13(7-4-12,8-5-12)11(16)17-2/h3-8H2,1-2H3
InChIKeyAKXPELHVCVOQBG-UHFFFAOYSA-N
XLogP2.14
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

Methyl 4-[5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
CID 165399728
Methyl 4-[5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
CID 165399735
Methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxylate
CID 58509447
2-(1-Adamantyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 59626828
2-(1-Adamantyl)-5-butyl-1,3,4-oxadiazole
CID 59656022
2-(1-Adamantyl)-5-propyl-1,3,4-oxadiazole
CID 59656139
trans-Methyl 4-(5-isopropyl-1,3,4-oxadiazol-2-yl)cyclohexanecarboxylate
CID 66677862
Methyl 4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxylate
CID 66677863
4-(5-Tert-butyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxylic acid
CID 66678059
Methyl 4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxylate
CID 66678064
2-Tert-butyl-5-(4-ethylcyclohexyl)-1,3,4-oxadiazole
CID 70849920
2-(1-Adamantyl)-5-methyl-1,3,4-oxadiazole
CID 86075322

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate (CID 155060497) is methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(c3nnc(C)o3)(CC1)CC2.
What is the InChIKey of methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is AKXPELHVCVOQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-14-15-10(18-9)12-3-6-13(7-4-12,8-5-12)11(16)17-2/h3-8H2,1-2H3.
What are the key properties of methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 155060497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).