3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile

C13H21NO — CID 67966475

IUPAC3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile
SMILESCCC1(OCCC#N)C[C@@H]2CC[C@@H](C2)C1
InChIInChI=1S/C13H21NO/c1-2-13(15-7-3-6-14)9-11-4-5-12(8-11)10-13/h11-12H,2-5,7-10H2,1H3/t11-,12+,13?
InChIKeyNQIIZLBNHILILY-FUNVUKJBSA-N
MW207.32 g/mol
LogP3.28
Rot. Bonds4

About 3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile

3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile (PubChem CID 67966475) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile.

Molecular Properties

Compound Name3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile
PubChem CID67966475
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile
SMILESCCC1(OCCC#N)C[C@@H]2CC[C@@H](C2)C1
InChIInChI=1S/C13H21NO/c1-2-13(15-7-3-6-14)9-11-4-5-12(8-11)10-13/h11-12H,2-5,7-10H2,1H3/t11-,12+,13?
InChIKeyNQIIZLBNHILILY-FUNVUKJBSA-N
XLogP3.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile?
The IUPAC name of 3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile (CID 67966475) is 3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile.
What is the SMILES notation for 3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile?
The canonical SMILES for 3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile is CCC1(OCCC#N)C[C@@H]2CC[C@@H](C2)C1.
What is the InChIKey of 3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile?
The InChIKey is NQIIZLBNHILILY-FUNVUKJBSA-N. The full InChI is InChI=1S/C13H21NO/c1-2-13(15-7-3-6-14)9-11-4-5-12(8-11)10-13/h11-12H,2-5,7-10H2,1H3/t11-,12+,13?.
What are the key properties of 3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile?
3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile has a molecular weight of 207.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,5S)-3-ethyl-3-bicyclo[3.2.1]octanyl]oxy]propanenitrile is sourced from PubChem (CID 67966475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).