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

C13H14FN3O2 — CID 104912199

IUPAC(3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCc1cc(-c2noc([C@@H]3C[C@H](O)CN3)n2)ccc1F
InChIInChI=1S/C13H14FN3O2/c1-7-4-8(2-3-10(7)14)12-16-13(19-17-12)11-5-9(18)6-15-11/h2-4,9,11,15,18H,5-6H2,1H3/t9-,11-/m0/s1
InChIKeyJGZQNTXRVHJNIJ-ONGXEEELSA-N
MW263.27 g/mol
LogP1.58
Rot. Bonds2

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

(3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 104912199) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is (3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID104912199
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name(3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCc1cc(-c2noc([C@@H]3C[C@H](O)CN3)n2)ccc1F
InChIInChI=1S/C13H14FN3O2/c1-7-4-8(2-3-10(7)14)12-16-13(19-17-12)11-5-9(18)6-15-11/h2-4,9,11,15,18H,5-6H2,1H3/t9-,11-/m0/s1
InChIKeyJGZQNTXRVHJNIJ-ONGXEEELSA-N
XLogP1.58
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 115753243
(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
(3R,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 51136219
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 75614428
(3R,5R)-5-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107916258
(5S)-5-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911435
(3R,5R)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912148
4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888793
5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106847375
(3R,5R)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912169
(3R,5R)-5-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107917770

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 104912199) is (3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is Cc1cc(-c2noc([C@@H]3C[C@H](O)CN3)n2)ccc1F.
What is the InChIKey of (3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is JGZQNTXRVHJNIJ-ONGXEEELSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-7-4-8(2-3-10(7)14)12-16-13(19-17-12)11-5-9(18)6-15-11/h2-4,9,11,15,18H,5-6H2,1H3/t9-,11-/m0/s1.
What are the key properties of (3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 263.27 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 104912199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).