methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate

C16H17N3O3 — CID 120841379

IUPACmethyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(C3CC34CCNC4)n2)cc1
InChIInChI=1S/C16H17N3O3/c1-21-15(20)11-4-2-10(3-5-11)13-18-14(22-19-13)12-8-16(12)6-7-17-9-16/h2-5,12,17H,6-9H2,1H3
InChIKeyRRVZKRKSZRTHIW-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.99
Rot. Bonds3

About methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate

methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 120841379) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID120841379
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Namemethyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(C3CC34CCNC4)n2)cc1
InChIInChI=1S/C16H17N3O3/c1-21-15(20)11-4-2-10(3-5-11)13-18-14(22-19-13)12-8-16(12)6-7-17-9-16/h2-5,12,17H,6-9H2,1H3
InChIKeyRRVZKRKSZRTHIW-UHFFFAOYSA-N
XLogP1.99
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-(5-azaspiro[2.4]heptan-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 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841816
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
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
methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841376
methyl 4-[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]benzoate
CID 129370564
5-(5-azaspiro[2.4]heptan-2-yl)-3-[6-(4-fluorophenoxy)-3-pyridinyl]-1,2,4-oxadiazole;hydrochloride
CID 120840549
2-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120835324
methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841417
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-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate (CID 120841379) is methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(C3CC34CCNC4)n2)cc1.
What is the InChIKey of methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is RRVZKRKSZRTHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-21-15(20)11-4-2-10(3-5-11)13-18-14(22-19-13)12-8-16(12)6-7-17-9-16/h2-5,12,17H,6-9H2,1H3.
What are the key properties of methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 299.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 120841379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).