3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile

C16H20N2O2 — CID 7964565

IUPAC3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COc1cccc(C#N)c1
InChIInChI=1S/C16H20N2O2/c1-12-5-3-6-13(2)18(12)16(19)11-20-15-8-4-7-14(9-15)10-17/h4,7-9,12-13H,3,5-6,11H2,1-2H3/t12-,13+
InChIKeySITSJVBFPQMMFN-BETUJISGSA-N
MW272.35 g/mol
LogP2.73
Rot. Bonds3

About 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile

3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 7964565) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID7964565
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COc1cccc(C#N)c1
InChIInChI=1S/C16H20N2O2/c1-12-5-3-6-13(2)18(12)16(19)11-20-15-8-4-7-14(9-15)10-17/h4,7-9,12-13H,3,5-6,11H2,1-2H3/t12-,13+
InChIKeySITSJVBFPQMMFN-BETUJISGSA-N
XLogP2.73
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid
CID 16769713
1-(2,6-dimethylpiperidin-1-yl)-2-(3-methylphenoxy)ethanone
CID 110755902
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
CID 11901086
3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile
CID 2444567
3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile
CID 2444569
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399
N-[3-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 95567750
1-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 78760343
3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 95737139
3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile
CID 7893254
2-(4-acetyl-3-fluorophenoxy)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 95316685

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile (CID 7964565) is 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile is C[C@@H]1CCC[C@H](C)N1C(=O)COc1cccc(C#N)c1.
What is the InChIKey of 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is SITSJVBFPQMMFN-BETUJISGSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-5-3-6-13(2)18(12)16(19)11-20-15-8-4-7-14(9-15)10-17/h4,7-9,12-13H,3,5-6,11H2,1-2H3/t12-,13+.
What are the key properties of 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile?
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 7964565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).