4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile

C13H16N2O — CID 125469186

IUPAC4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile
SMILESCO[C@H]1CC[C@H](c2ccc(C#N)cc2)NC1
InChIInChI=1S/C13H16N2O/c1-16-12-6-7-13(15-9-12)11-4-2-10(8-14)3-5-11/h2-5,12-13,15H,6-7,9H2,1H3/t12-,13+/m0/s1
InChIKeyUGNSEYXOGNAMLX-QWHCGFSZSA-N
MW216.28 g/mol
LogP2.00
Rot. Bonds2

About 4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile

4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile (PubChem CID 125469186) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile
PubChem CID125469186
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile
SMILESCO[C@H]1CC[C@H](c2ccc(C#N)cc2)NC1
InChIInChI=1S/C13H16N2O/c1-16-12-6-7-13(15-9-12)11-4-2-10(8-14)3-5-11/h2-5,12-13,15H,6-7,9H2,1H3/t12-,13+/m0/s1
InChIKeyUGNSEYXOGNAMLX-QWHCGFSZSA-N
XLogP2.00
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile?
The IUPAC name of 4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile (CID 125469186) is 4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile?
The canonical SMILES for 4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile is CO[C@H]1CC[C@H](c2ccc(C#N)cc2)NC1.
What is the InChIKey of 4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile?
The InChIKey is UGNSEYXOGNAMLX-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H16N2O/c1-16-12-6-7-13(15-9-12)11-4-2-10(8-14)3-5-11/h2-5,12-13,15H,6-7,9H2,1H3/t12-,13+/m0/s1.
What are the key properties of 4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile?
4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-5-methoxypiperidin-2-yl]benzonitrile is sourced from PubChem (CID 125469186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).