(2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile

C17H23N2O+ — CID 2337649

IUPAC(2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile
SMILESC[C@@H]1C[C@H](C)C[NH+](CC(=O)[C@@H](C#N)c2ccccc2)C1
InChIInChI=1S/C17H22N2O/c1-13-8-14(2)11-19(10-13)12-17(20)16(9-18)15-6-4-3-5-7-15/h3-7,13-14,16H,8,10-12H2,1-2H3/p+1/t13-,14+,16-/m0/s1
InChIKeyOUSKPILOHRNHJJ-LZWOXQAQSA-O
MW271.38 g/mol
LogP1.42
Rot. Bonds4

About (2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile

(2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile (PubChem CID 2337649) has the molecular formula C17H23N2O+ and a molecular weight of 271.38 g/mol. Its IUPAC name is (2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name(2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile
PubChem CID2337649
Molecular FormulaC17H23N2O+
Molecular Weight271.38 g/mol
Exact Mass271.18
IUPAC Name(2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile
SMILESC[C@@H]1C[C@H](C)C[NH+](CC(=O)[C@@H](C#N)c2ccccc2)C1
InChIInChI=1S/C17H22N2O/c1-13-8-14(2)11-19(10-13)12-17(20)16(9-18)15-6-4-3-5-7-15/h3-7,13-14,16H,8,10-12H2,1-2H3/p+1/t13-,14+,16-/m0/s1
InChIKeyOUSKPILOHRNHJJ-LZWOXQAQSA-O
XLogP1.42
TPSA45.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile
CID 7389120
(2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile
CID 2333275
N-benzhydryl-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 7406184
(2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile
CID 2333239
(2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile
CID 6595913
(2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
CID 2333029
3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile
CID 107179005
N'-[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]benzohydrazide
CID 8904662
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
2-cyano-N-(3-methylcyclohexyl)-2-phenylacetamide
CID 62877360
2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide
CID 8540741
4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
CID 2986849

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile?
The IUPAC name of (2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile (CID 2337649) is (2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for (2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for (2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile is C[C@@H]1C[C@H](C)C[NH+](CC(=O)[C@@H](C#N)c2ccccc2)C1.
What is the InChIKey of (2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile?
The InChIKey is OUSKPILOHRNHJJ-LZWOXQAQSA-O. The full InChI is InChI=1S/C17H22N2O/c1-13-8-14(2)11-19(10-13)12-17(20)16(9-18)15-6-4-3-5-7-15/h3-7,13-14,16H,8,10-12H2,1-2H3/p+1/t13-,14+,16-/m0/s1.
What are the key properties of (2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile?
(2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile has a molecular weight of 271.38 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 2337649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).