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

C18H20N2O3 — CID 21174582

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)OCc1nc(-c2ccccc2)no1
InChIInChI=1S/C18H20N2O3/c21-17(10-15-9-12-6-7-14(15)8-12)22-11-16-19-18(20-23-16)13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2/t12-,14-,15-/m1/s1
InChIKeyCPGXUFWNMQMUKA-BPLDGKMQSA-N
MW312.37 g/mol
LogP3.61
Rot. Bonds5

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

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 21174582) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID21174582
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)OCc1nc(-c2ccccc2)no1
InChIInChI=1S/C18H20N2O3/c21-17(10-15-9-12-6-7-14(15)8-12)22-11-16-19-18(20-23-16)13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2/t12-,14-,15-/m1/s1
InChIKeyCPGXUFWNMQMUKA-BPLDGKMQSA-N
XLogP3.61
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.61
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-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11925508
(5-phenyl-1,2-oxazol-3-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937894
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932885
[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23850335
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932785
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11923520
(3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7394600
(2-anilino-2-oxoethyl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174519
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 43063484
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(4-chlorophenyl)propanoate
CID 134031490
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916597

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate (CID 21174582) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)OCc1nc(-c2ccccc2)no1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is CPGXUFWNMQMUKA-BPLDGKMQSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-17(10-15-9-12-6-7-14(15)8-12)22-11-16-19-18(20-23-16)13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2/t12-,14-,15-/m1/s1.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 312.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 21174582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).