[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate

C19H17BrN2O3 — CID 7265880

IUPAC[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate
SMILESC[C@H](CC(=O)OCc1nnc(-c2ccccc2Br)o1)c1ccccc1
InChIInChI=1S/C19H17BrN2O3/c1-13(14-7-3-2-4-8-14)11-18(23)24-12-17-21-22-19(25-17)15-9-5-6-10-16(15)20/h2-10,13H,11-12H2,1H3/t13-/m1/s1
InChIKeyYRYQEPFQNKITJX-CYBMUJFWSA-N
MW401.26 g/mol
LogP4.74
Rot. Bonds6

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

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate (PubChem CID 7265880) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate.

Molecular Properties

Compound Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate
PubChem CID7265880
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate
SMILESC[C@H](CC(=O)OCc1nnc(-c2ccccc2Br)o1)c1ccccc1
InChIInChI=1S/C19H17BrN2O3/c1-13(14-7-3-2-4-8-14)11-18(23)24-12-17-21-22-19(25-17)15-9-5-6-10-16(15)20/h2-10,13H,11-12H2,1H3/t13-/m1/s1
InChIKeyYRYQEPFQNKITJX-CYBMUJFWSA-N
XLogP4.74
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate
CID 2516937
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate
CID 4829023
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-cyclopentylpropanoate
CID 4857212
ethyl 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoate
CID 61499088
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate
CID 2514905
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate
CID 2484445
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-diphenylpropanoate
CID 16528018
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 7972831
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970402
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl butanoate
CID 78761992
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate
CID 2613317
2-(2-bromophenyl)-5-[(3,5-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 7713933

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate?
The IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate (CID 7265880) is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate.
What is the SMILES notation for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate?
The canonical SMILES for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate is C[C@H](CC(=O)OCc1nnc(-c2ccccc2Br)o1)c1ccccc1.
What is the InChIKey of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate?
The InChIKey is YRYQEPFQNKITJX-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-13(14-7-3-2-4-8-14)11-18(23)24-12-17-21-22-19(25-17)15-9-5-6-10-16(15)20/h2-10,13H,11-12H2,1H3/t13-/m1/s1.
What are the key properties of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate?
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate has a molecular weight of 401.26 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate is sourced from PubChem (CID 7265880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).