[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C19H22N2O4 — CID 11925508

IUPAC[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCOc1ccccc1-c1noc(COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)n1
InChIInChI=1S/C19H22N2O4/c1-23-16-5-3-2-4-15(16)19-20-17(25-21-19)11-24-18(22)10-14-9-12-6-7-13(14)8-12/h2-5,12-14H,6-11H2,1H3/t12-,13+,14+/m0/s1
InChIKeyPFHCICRMSZZLSH-BFHYXJOUSA-N
MW342.39 g/mol
LogP3.61
Rot. Bonds6

About [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11925508) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11925508
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Name[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCOc1ccccc1-c1noc(COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)n1
InChIInChI=1S/C19H22N2O4/c1-23-16-5-3-2-4-15(16)19-20-17(25-21-19)11-24-18(22)10-14-9-12-6-7-13(14)8-12/h2-5,12-14H,6-11H2,1H3/t12-,13+,14+/m0/s1
InChIKeyPFHCICRMSZZLSH-BFHYXJOUSA-N
XLogP3.61
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174582
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175092
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 55357349
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667408
(5-phenyl-1,2-oxazol-3-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937894
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluorobenzoate
CID 18171401
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916597
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-propan-2-ylphenoxy)acetate
CID 8598526
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-fluoro-4-methoxybenzoate
CID 8702810
[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23850335
3-(2-methoxyphenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655382
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2H-chromene-3-carboxylate
CID 8746428

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11925508) is [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is COc1ccccc1-c1noc(COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)n1.
What is the InChIKey of [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is PFHCICRMSZZLSH-BFHYXJOUSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-23-16-5-3-2-4-15(16)19-20-17(25-21-19)11-24-18(22)10-14-9-12-6-7-13(14)8-12/h2-5,12-14H,6-11H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 342.39 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11925508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).