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

C13H14BrN3O2 — CID 103083335

IUPAC(3R,5R)-5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCc1cc(Br)ccc1-c1noc([C@H]2C[C@@H](O)CN2)n1
InChIInChI=1S/C13H14BrN3O2/c1-7-4-8(14)2-3-10(7)12-16-13(19-17-12)11-5-9(18)6-15-11/h2-4,9,11,15,18H,5-6H2,1H3/t9-,11-/m1/s1
InChIKeyRCYOMSUUPBYMNC-MWLCHTKSSA-N
MW324.18 g/mol
LogP2.20
Rot. Bonds2

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

(3R,5R)-5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 103083335) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is (3R,5R)-5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID103083335
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name(3R,5R)-5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCc1cc(Br)ccc1-c1noc([C@H]2C[C@@H](O)CN2)n1
InChIInChI=1S/C13H14BrN3O2/c1-7-4-8(14)2-3-10(7)12-16-13(19-17-12)11-5-9(18)6-15-11/h2-4,9,11,15,18H,5-6H2,1H3/t9-,11-/m1/s1
InChIKeyRCYOMSUUPBYMNC-MWLCHTKSSA-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

(3R,5R)-5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107915084
5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107915122
(3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911113
(3R,5R)-5-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107916258
3-(4-bromo-2-methylphenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103083276
(5S)-5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 136854657
(3R,5R)-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912131
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 75614428
(3R,5R)-5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912525
(3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912199
(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

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 103083335) is (3R,5R)-5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is Cc1cc(Br)ccc1-c1noc([C@H]2C[C@@H](O)CN2)n1.
What is the InChIKey of (3R,5R)-5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is RCYOMSUUPBYMNC-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-7-4-8(14)2-3-10(7)12-16-13(19-17-12)11-5-9(18)6-15-11/h2-4,9,11,15,18H,5-6H2,1H3/t9-,11-/m1/s1.
What are the key properties of (3R,5R)-5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3R,5R)-5-[3-(4-bromo-2-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-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 103083335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).