(3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C12H17N3O3 — CID 104912307

IUPAC(3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CN[C@H](c2nc(C3CC4CCC3O4)no2)C1
InChIInChI=1S/C12H17N3O3/c16-6-3-9(13-5-6)12-14-11(15-18-12)8-4-7-1-2-10(8)17-7/h6-10,13,16H,1-5H2/t6-,7?,8?,9-,10?/m0/s1
InChIKeyUZFOVBFXLLOAOZ-TWZKZPNTSA-N
MW251.29 g/mol
LogP0.50
Rot. Bonds2

About (3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

(3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 104912307) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID104912307
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CN[C@H](c2nc(C3CC4CCC3O4)no2)C1
InChIInChI=1S/C12H17N3O3/c16-6-3-9(13-5-6)12-14-11(15-18-12)8-4-7-1-2-10(8)17-7/h6-10,13,16H,1-5H2/t6-,7?,8?,9-,10?/m0/s1
InChIKeyUZFOVBFXLLOAOZ-TWZKZPNTSA-N
XLogP0.50
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5R)-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 104971499
5-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107925124
5-(3-methylpiperidin-2-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
CID 107070929
2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525179
(3R,5R)-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912474
(3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912517
(3R,5S)-5-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911324
(3S,5S)-5-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912360
5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 86276587
5-(2-fluorospiro[3.3]heptan-6-yl)-3-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole
CID 146150034
(5S)-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 104911085
(3S,5R)-5-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104971482

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 104912307) is (3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is O[C@@H]1CN[C@H](c2nc(C3CC4CCC3O4)no2)C1.
What is the InChIKey of (3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is UZFOVBFXLLOAOZ-TWZKZPNTSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-6-3-9(13-5-6)12-14-11(15-18-12)8-4-7-1-2-10(8)17-7/h6-10,13,16H,1-5H2/t6-,7?,8?,9-,10?/m0/s1.
What are the key properties of (3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 251.29 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 104912307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).