(3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C14H22N4O2 — CID 104912517

IUPAC(3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCN1C2CCC1CC(c1noc([C@@H]3C[C@H](O)CN3)n1)C2
InChIInChI=1S/C14H22N4O2/c1-18-9-2-3-10(18)5-8(4-9)13-16-14(20-17-13)12-6-11(19)7-15-12/h8-12,15,19H,2-7H2,1H3/t8?,9?,10?,11-,12-/m0/s1
InChIKeyWMMWDWMCBXXJAV-ZTNMXLFQSA-N
MW278.36 g/mol
LogP0.81
Rot. Bonds2

About (3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

(3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 104912517) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID104912517
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name(3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCN1C2CCC1CC(c1noc([C@@H]3C[C@H](O)CN3)n1)C2
InChIInChI=1S/C14H22N4O2/c1-18-9-2-3-10(18)5-8(4-9)13-16-14(20-17-13)12-6-11(19)7-15-12/h8-12,15,19H,2-7H2,1H3/t8?,9?,10?,11-,12-/m0/s1
InChIKeyWMMWDWMCBXXJAV-ZTNMXLFQSA-N
XLogP0.81
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.81
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
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CID 112680499
(3R,5R)-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912474
(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
3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 112680492
5-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107925124
(3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912421
(5S)-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 104911085
(3R,5R)-5-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 103594990
(3R,5R)-5-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912490
(3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912307

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (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) is (3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is CN1C2CCC1CC(c1noc([C@@H]3C[C@H](O)CN3)n1)C2.
What is the InChIKey of (3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is WMMWDWMCBXXJAV-ZTNMXLFQSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-18-9-2-3-10(18)5-8(4-9)13-16-14(20-17-13)12-6-11(19)7-15-12/h8-12,15,19H,2-7H2,1H3/t8?,9?,10?,11-,12-/m0/s1.
What are the key properties of (3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 278.36 g/mol, XLogP of 0.81, 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-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 104912517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).