(3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C12H12BrN3O2 — CID 104911113

IUPAC(3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESO[C@H]1CN[C@H](c2nc(-c3ccc(Br)cc3)no2)C1
InChIInChI=1S/C12H12BrN3O2/c13-8-3-1-7(2-4-8)11-15-12(18-16-11)10-5-9(17)6-14-10/h1-4,9-10,14,17H,5-6H2/t9-,10+/m1/s1
InChIKeyPIZIFYDJRYGNEJ-ZJUUUORDSA-N
MW310.15 g/mol
LogP1.89
Rot. Bonds2

About (3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

(3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 104911113) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is (3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID104911113
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name(3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESO[C@H]1CN[C@H](c2nc(-c3ccc(Br)cc3)no2)C1
InChIInChI=1S/C12H12BrN3O2/c13-8-3-1-7(2-4-8)11-15-12(18-16-11)10-5-9(17)6-14-10/h1-4,9-10,14,17H,5-6H2/t9-,10+/m1/s1
InChIKeyPIZIFYDJRYGNEJ-ZJUUUORDSA-N
XLogP1.89
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 51136219
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CID 104912131
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 75614428
(5S)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 104911082
(3R,5R)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912169
5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106847375
5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 115753243
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CID 107916258
(3R,5R)-5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912525
4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888793
(3R,5R)-5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 103083335
(3R,5R)-5-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 104911113) is (3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is O[C@H]1CN[C@H](c2nc(-c3ccc(Br)cc3)no2)C1.
What is the InChIKey of (3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is PIZIFYDJRYGNEJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-8-3-1-7(2-4-8)11-15-12(18-16-11)10-5-9(17)6-14-10/h1-4,9-10,14,17H,5-6H2/t9-,10+/m1/s1.
What are the key properties of (3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 310.15 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 104911113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).