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

C13H14BrN3O2 — CID 107915084

IUPAC(3R,5R)-5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCc1ccc(-c2noc([C@H]3C[C@@H](O)CN3)n2)c(Br)c1
InChIInChI=1S/C13H14BrN3O2/c1-7-2-3-9(10(14)4-7)12-16-13(19-17-12)11-5-8(18)6-15-11/h2-4,8,11,15,18H,5-6H2,1H3/t8-,11-/m1/s1
InChIKeyWRUCEKWAWBIEEJ-LDYMZIIASA-N
MW324.18 g/mol
LogP2.20
Rot. Bonds2

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

(3R,5R)-5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 107915084) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is (3R,5R)-5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID107915084
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name(3R,5R)-5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCc1ccc(-c2noc([C@H]3C[C@@H](O)CN3)n2)c(Br)c1
InChIInChI=1S/C13H14BrN3O2/c1-7-2-3-9(10(14)4-7)12-16-13(19-17-12)11-5-8(18)6-15-11/h2-4,8,11,15,18H,5-6H2,1H3/t8-,11-/m1/s1
InChIKeyWRUCEKWAWBIEEJ-LDYMZIIASA-N
XLogP2.20
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107915122
(3R,5R)-5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 103083335
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 75614428
(3R,5R)-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912131
(3R,5R)-5-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107916258
3-(2-bromo-4-methylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 114015433
(3R,5R)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912148
(3R,5S)-5-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911453
(3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911113
(5S)-5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 136854657
(5S)-5-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911435
(3S,5S)-5-[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912294

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 107915084) is (3R,5R)-5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is Cc1ccc(-c2noc([C@H]3C[C@@H](O)CN3)n2)c(Br)c1.
What is the InChIKey of (3R,5R)-5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is WRUCEKWAWBIEEJ-LDYMZIIASA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-7-2-3-9(10(14)4-7)12-16-13(19-17-12)11-5-8(18)6-15-11/h2-4,8,11,15,18H,5-6H2,1H3/t8-,11-/m1/s1.
What are the key properties of (3R,5R)-5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3R,5R)-5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 324.18 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 107915084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).