methyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate

C22H30FN3O4 — CID 67454824

IUPACmethyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(OCCCC2CCN(c3nc(C(C)(C)C)no3)CC2)cc1F
InChIInChI=1S/C22H30FN3O4/c1-22(2,3)20-24-21(30-25-20)26-11-9-15(10-12-26)6-5-13-29-16-7-8-17(18(23)14-16)19(27)28-4/h7-8,14-15H,5-6,9-13H2,1-4H3
InChIKeyBGBJKFMSKAHNTJ-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.37
Rot. Bonds7

About methyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate

methyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate (PubChem CID 67454824) has the molecular formula C22H30FN3O4 and a molecular weight of 419.50 g/mol. Its IUPAC name is methyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate
PubChem CID67454824
Molecular FormulaC22H30FN3O4
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC Namemethyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(OCCCC2CCN(c3nc(C(C)(C)C)no3)CC2)cc1F
InChIInChI=1S/C22H30FN3O4/c1-22(2,3)20-24-21(30-25-20)26-11-9-15(10-12-26)6-5-13-29-16-7-8-17(18(23)14-16)19(27)28-4/h7-8,14-15H,5-6,9-13H2,1-4H3
InChIKeyBGBJKFMSKAHNTJ-UHFFFAOYSA-N
XLogP4.37
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 24989778
methyl 4-[3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methylbenzoate
CID 58443164
4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-methyl-N-(2-oxopyrrolidin-3-yl)benzamide
CID 67388748
2-fluoro-N-(3-hydroxypropyl)-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 71080761
methyl 2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetate
CID 143923614
[2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
CID 67388871
[(2E)-2-(aminomethylidene)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
CID 143923627
2-methyl-N-oxo-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 88854142
4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid
CID 59161816
2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide
CID 24986467
N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 67319674
(2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile
CID 25222017

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate (CID 67454824) is methyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate is COC(=O)c1ccc(OCCCC2CCN(c3nc(C(C)(C)C)no3)CC2)cc1F.
What is the InChIKey of methyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate?
The InChIKey is BGBJKFMSKAHNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4/c1-22(2,3)20-24-21(30-25-20)26-11-9-15(10-12-26)6-5-13-29-16-7-8-17(18(23)14-16)19(27)28-4/h7-8,14-15H,5-6,9-13H2,1-4H3.
What are the key properties of methyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate?
methyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate has a molecular weight of 419.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate is sourced from PubChem (CID 67454824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).