(2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile

C16H20N2O2 — CID 6595913

IUPAC(2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile
SMILESC[C@H]1CN(CC(=O)[C@@H](C#N)c2ccccc2)C[C@H](C)O1
InChIInChI=1S/C16H20N2O2/c1-12-9-18(10-13(2)20-12)11-16(19)15(8-17)14-6-4-3-5-7-14/h3-7,12-13,15H,9-11H2,1-2H3/t12-,13-,15-/m0/s1
InChIKeyDANLDWSRFFZUIR-YDHLFZDLSA-N
MW272.35 g/mol
LogP1.97
Rot. Bonds4

About (2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile

(2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile (PubChem CID 6595913) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name(2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile
PubChem CID6595913
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile
SMILESC[C@H]1CN(CC(=O)[C@@H](C#N)c2ccccc2)C[C@H](C)O1
InChIInChI=1S/C16H20N2O2/c1-12-9-18(10-13(2)20-12)11-16(19)15(8-17)14-6-4-3-5-7-14/h3-7,12-13,15H,9-11H2,1-2H3/t12-,13-,15-/m0/s1
InChIKeyDANLDWSRFFZUIR-YDHLFZDLSA-N
XLogP1.97
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
CID 2986849
(2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
CID 7689327
(2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile
CID 23350612
2-(2,6-dimethylmorpholin-4-yl)-N-(1-phenylbutyl)acetamide
CID 86908311
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-phenylethanol
CID 103936768
3-(2,6-dimethylmorpholin-4-yl)-3-phenylpropanenitrile
CID 62780582
2-(2,6-dimethylmorpholin-4-yl)-1-(4-phenylphenyl)ethanone
CID 82051054
(2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile
CID 2337649
(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile
CID 7389120
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 97313343
(1R)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-phenylethanamine
CID 30072743
2-[(2S,6R)-2-methyl-6-phenylmorpholin-4-yl]acetic acid
CID 100637021

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile?
The IUPAC name of (2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile (CID 6595913) is (2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for (2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for (2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile is C[C@H]1CN(CC(=O)[C@@H](C#N)c2ccccc2)C[C@H](C)O1.
What is the InChIKey of (2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile?
The InChIKey is DANLDWSRFFZUIR-YDHLFZDLSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-9-18(10-13(2)20-12)11-16(19)15(8-17)14-6-4-3-5-7-14/h3-7,12-13,15H,9-11H2,1-2H3/t12-,13-,15-/m0/s1.
What are the key properties of (2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile?
(2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile has a molecular weight of 272.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 6595913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).