3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanenitrile

C11H20N2 — CID 83906452

IUPAC3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanenitrile
SMILESC[C@@H]1CC(CCC#N)C[C@H](C)N1C
InChIInChI=1S/C11H20N2/c1-9-7-11(5-4-6-12)8-10(2)13(9)3/h9-11H,4-5,7-8H2,1-3H3/t9-,10+,11?
InChIKeyNJBVCUGNPXBDGU-ZACCUICWSA-N
MW180.29 g/mol
LogP2.41
Rot. Bonds2

About 3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanenitrile

3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanenitrile (PubChem CID 83906452) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanenitrile
PubChem CID83906452
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanenitrile
SMILESC[C@@H]1CC(CCC#N)C[C@H](C)N1C
InChIInChI=1S/C11H20N2/c1-9-7-11(5-4-6-12)8-10(2)13(9)3/h9-11H,4-5,7-8H2,1-3H3/t9-,10+,11?
InChIKeyNJBVCUGNPXBDGU-ZACCUICWSA-N
XLogP2.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanenitrile?
The IUPAC name of 3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanenitrile (CID 83906452) is 3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanenitrile.
What is the SMILES notation for 3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanenitrile?
The canonical SMILES for 3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanenitrile is C[C@@H]1CC(CCC#N)C[C@H](C)N1C.
What is the InChIKey of 3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanenitrile?
The InChIKey is NJBVCUGNPXBDGU-ZACCUICWSA-N. The full InChI is InChI=1S/C11H20N2/c1-9-7-11(5-4-6-12)8-10(2)13(9)3/h9-11H,4-5,7-8H2,1-3H3/t9-,10+,11?.
What are the key properties of 3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanenitrile?
3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanenitrile has a molecular weight of 180.29 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanenitrile is sourced from PubChem (CID 83906452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).