methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate

C17H19N3O3 — CID 120841816

IUPACmethyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2noc(C3CC34CCNCC4)n2)c1
InChIInChI=1S/C17H19N3O3/c1-22-16(21)12-4-2-3-11(9-12)14-19-15(23-20-14)13-10-17(13)5-7-18-8-6-17/h2-4,9,13,18H,5-8,10H2,1H3
InChIKeyHPCOHISXTRETAT-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.38
Rot. Bonds3

About methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate

methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 120841816) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID120841816
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Namemethyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2noc(C3CC34CCNCC4)n2)c1
InChIInChI=1S/C17H19N3O3/c1-22-16(21)12-4-2-3-11(9-12)14-19-15(23-20-14)13-10-17(13)5-7-18-8-6-17/h2-4,9,13,18H,5-8,10H2,1H3
InChIKeyHPCOHISXTRETAT-UHFFFAOYSA-N
XLogP2.38
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate with MolForge

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Related Compounds

methyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841404
methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841379
methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841833
methyl 3-[5-(1-hydroxycyclopentyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 91650435
methyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 99847137
5-(5-azaspiro[2.4]heptan-2-yl)-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 120837141
methyl 3-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)benzoate
CID 176895766
5-(5-azaspiro[2.4]heptan-2-yl)-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole;hydrochloride
CID 120840978
5-(5-azaspiro[2.4]heptan-2-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120841267
5-(6-azaspiro[2.5]octan-2-yl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole
CID 120840795
methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 146609015
3-(3-methoxyphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 28805640

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate (CID 120841816) is methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1cccc(-c2noc(C3CC34CCNCC4)n2)c1.
What is the InChIKey of methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is HPCOHISXTRETAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-22-16(21)12-4-2-3-11(9-12)14-19-15(23-20-14)13-10-17(13)5-7-18-8-6-17/h2-4,9,13,18H,5-8,10H2,1H3.
What are the key properties of methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 313.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 120841816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).