methyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C18H27N3O4 — CID 126834225

IUPACmethyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC1(c2nc(C3CC4CCC3N(C(=O)OC)C4)no2)CCCC1
InChIInChI=1S/C18H27N3O4/c1-3-24-18(8-4-5-9-18)16-19-15(20-25-16)13-10-12-6-7-14(13)21(11-12)17(22)23-2/h12-14H,3-11H2,1-2H3
InChIKeyXRSCLMDKBGGSGT-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.21
Rot. Bonds4

About methyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate

methyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 126834225) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID126834225
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namemethyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC1(c2nc(C3CC4CCC3N(C(=O)OC)C4)no2)CCCC1
InChIInChI=1S/C18H27N3O4/c1-3-24-18(8-4-5-9-18)16-19-15(20-25-16)13-10-12-6-7-14(13)21(11-12)17(22)23-2/h12-14H,3-11H2,1-2H3
InChIKeyXRSCLMDKBGGSGT-UHFFFAOYSA-N
XLogP3.21
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

3-[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]-5-(1-ethoxycyclopentyl)-1,2,4-oxadiazole
CID 129345137
4-[3-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 116780291
ethyl 1-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)cyclobutane-1-carboxylate
CID 79480407
ethyl 1-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxylate
CID 79471951
ethyl 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylate
CID 79472027
ethyl 1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79471725
5-(1-ethylsulfonyl-4-methoxypiperidin-4-yl)-3-(oxan-4-yl)-1,2,4-oxadiazole
CID 132972034
cis-(1S,3R)-3-[3-(1-ethoxycyclohexyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323609
3-(1-ethoxycyclopentyl)-5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 107071052
[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 128973645
3-(1-ethoxycyclopentyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 116741504
N-(2-fluorophenyl)-2-[4-methoxy-4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]acetamide
CID 128973592

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 126834225) is methyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate is CCOC1(c2nc(C3CC4CCC3N(C(=O)OC)C4)no2)CCCC1.
What is the InChIKey of methyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is XRSCLMDKBGGSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-3-24-18(8-4-5-9-18)16-19-15(20-25-16)13-10-12-6-7-14(13)21(11-12)17(22)23-2/h12-14H,3-11H2,1-2H3.
What are the key properties of methyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
methyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 126834225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).