3-[(2S,5S)-5-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octan-2-yl]propanenitrile

C11H17NO2 — CID 70554759

IUPAC3-[(2S,5S)-5-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octan-2-yl]propanenitrile
SMILESCC12CC[C@](O)(CC[C@@H]1CCC#N)O2
InChIInChI=1S/C11H17NO2/c1-10-6-7-11(13,14-10)5-4-9(10)3-2-8-12/h9,13H,2-7H2,1H3/t9-,10?,11-/m0/s1
InChIKeyPMXYYHIEFJWIKB-JRUYECLLSA-N
MW195.26 g/mol
LogP1.96
Rot. Bonds2

About 3-[(2S,5S)-5-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octan-2-yl]propanenitrile

3-[(2S,5S)-5-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octan-2-yl]propanenitrile (PubChem CID 70554759) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 3-[(2S,5S)-5-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octan-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2S,5S)-5-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octan-2-yl]propanenitrile
PubChem CID70554759
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name3-[(2S,5S)-5-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octan-2-yl]propanenitrile
SMILESCC12CC[C@](O)(CC[C@@H]1CCC#N)O2
InChIInChI=1S/C11H17NO2/c1-10-6-7-11(13,14-10)5-4-9(10)3-2-8-12/h9,13H,2-7H2,1H3/t9-,10?,11-/m0/s1
InChIKeyPMXYYHIEFJWIKB-JRUYECLLSA-N
XLogP1.96
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-5-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octan-2-yl]propanenitrile?
The IUPAC name of 3-[(2S,5S)-5-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octan-2-yl]propanenitrile (CID 70554759) is 3-[(2S,5S)-5-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octan-2-yl]propanenitrile.
What is the SMILES notation for 3-[(2S,5S)-5-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octan-2-yl]propanenitrile?
The canonical SMILES for 3-[(2S,5S)-5-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octan-2-yl]propanenitrile is CC12CC[C@](O)(CC[C@@H]1CCC#N)O2.
What is the InChIKey of 3-[(2S,5S)-5-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octan-2-yl]propanenitrile?
The InChIKey is PMXYYHIEFJWIKB-JRUYECLLSA-N. The full InChI is InChI=1S/C11H17NO2/c1-10-6-7-11(13,14-10)5-4-9(10)3-2-8-12/h9,13H,2-7H2,1H3/t9-,10?,11-/m0/s1.
What are the key properties of 3-[(2S,5S)-5-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octan-2-yl]propanenitrile?
3-[(2S,5S)-5-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octan-2-yl]propanenitrile has a molecular weight of 195.26 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-5-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octan-2-yl]propanenitrile is sourced from PubChem (CID 70554759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).