[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate

C20H21BrN2O3 — CID 9339321

IUPAC[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate
SMILESO=C(OCc1nc(-c2cccc(Br)c2)no1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H21BrN2O3/c21-16-3-1-2-13(9-16)19-22-17(26-23-19)10-25-20(24)18-14-5-11-4-12(7-14)8-15(18)6-11/h1-3,9,11-12,14-15,18H,4-8,10H2
InChIKeyJFJLEGBBARZMMI-UHFFFAOYSA-N
MW417.30 g/mol
LogP4.61
Rot. Bonds4

About [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate (PubChem CID 9339321) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate.

Molecular Properties

Compound Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate
PubChem CID9339321
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate
SMILESO=C(OCc1nc(-c2cccc(Br)c2)no1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H21BrN2O3/c21-16-3-1-2-13(9-16)19-22-17(26-23-19)10-25-20(24)18-14-5-11-4-12(7-14)8-15(18)6-11/h1-3,9,11-12,14-15,18H,4-8,10H2
InChIKeyJFJLEGBBARZMMI-UHFFFAOYSA-N
XLogP4.61
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175092
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohex-3-ene-1-carboxylate
CID 46608364
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-phenylcyclopropane-1-carboxylate
CID 8641401
3-(3-bromophenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole
CID 63870917
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463985
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 9353549
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-hydroxyethylamino)benzoate
CID 30764032
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate
CID 55739685
3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655372
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate
CID 55734481

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate?
The IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate (CID 9339321) is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate.
What is the SMILES notation for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate?
The canonical SMILES for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate is O=C(OCc1nc(-c2cccc(Br)c2)no1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate?
The InChIKey is JFJLEGBBARZMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c21-16-3-1-2-13(9-16)19-22-17(26-23-19)10-25-20(24)18-14-5-11-4-12(7-14)8-15(18)6-11/h1-3,9,11-12,14-15,18H,4-8,10H2.
What are the key properties of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate?
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate has a molecular weight of 417.30 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate is sourced from PubChem (CID 9339321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).