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

C17H20ClN3O3 — CID 120841404

IUPACmethyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2noc(C3CC34CCNCC4)n2)cc1.Cl
InChIInChI=1S/C17H19N3O3.ClH/c1-22-16(21)12-4-2-11(3-5-12)14-19-15(23-20-14)13-10-17(13)6-8-18-9-7-17;/h2-5,13,18H,6-10H2,1H3;1H
InChIKeyUPEDASJTLYOVSH-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.80
Rot. Bonds3

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

methyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride (PubChem CID 120841404) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is methyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
PubChem CID120841404
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Namemethyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2noc(C3CC34CCNCC4)n2)cc1.Cl
InChIInChI=1S/C17H19N3O3.ClH/c1-22-16(21)12-4-2-11(3-5-12)14-19-15(23-20-14)13-10-17(13)6-8-18-9-7-17;/h2-5,13,18H,6-10H2,1H3;1H
InChIKeyUPEDASJTLYOVSH-UHFFFAOYSA-N
XLogP2.80
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841379
methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841816
methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841376
5-(5-azaspiro[2.4]heptan-2-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120841267
5-(5-azaspiro[2.4]heptan-2-yl)-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole;hydrochloride
CID 120840978
methyl 4-[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]benzoate
CID 129370564
methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841417
5-(5-azaspiro[2.4]heptan-2-yl)-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 120837141
5-(5-azaspiro[2.4]heptan-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 120841555
5-(6-azaspiro[2.5]octan-2-yl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazole
CID 120840795
1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
CID 167769321
methyl 4-[5-[2-(2-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 119032628

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride (CID 120841404) is methyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride is COC(=O)c1ccc(-c2noc(C3CC34CCNCC4)n2)cc1.Cl.
What is the InChIKey of methyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride?
The InChIKey is UPEDASJTLYOVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3.ClH/c1-22-16(21)12-4-2-11(3-5-12)14-19-15(23-20-14)13-10-17(13)6-8-18-9-7-17;/h2-5,13,18H,6-10H2,1H3;1H.
What are the key properties of methyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride?
methyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride has a molecular weight of 349.82 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride is sourced from PubChem (CID 120841404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).