3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile

C16H20N2O3 — CID 129485781

IUPAC3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile
SMILESCOC[C@@H]1CN(C(=O)c2cccc(C#N)c2)CC(C)(C)O1
InChIInChI=1S/C16H20N2O3/c1-16(2)11-18(9-14(21-16)10-20-3)15(19)13-6-4-5-12(7-13)8-17/h4-7,14H,9-11H2,1-3H3/t14-/m0/s1
InChIKeyMGLLAIODFYIPQZ-AWEZNQCLSA-N
MW288.35 g/mol
LogP1.82
Rot. Bonds3

About 3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile

3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile (PubChem CID 129485781) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile
PubChem CID129485781
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile
SMILESCOC[C@@H]1CN(C(=O)c2cccc(C#N)c2)CC(C)(C)O1
InChIInChI=1S/C16H20N2O3/c1-16(2)11-18(9-14(21-16)10-20-3)15(19)13-6-4-5-12(7-13)8-17/h4-7,14H,9-11H2,1-3H3/t14-/m0/s1
InChIKeyMGLLAIODFYIPQZ-AWEZNQCLSA-N
XLogP1.82
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-quinolin-6-ylmethanone
CID 128978468
furan-3-yl-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 129485837
[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[4-(methoxymethyl)phenyl]methanone
CID 129485960
4-[6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]-1H-pyridin-2-one
CID 128978783
[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone
CID 129484539
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(methoxymethyl)phenyl]methanone
CID 114778947
4-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]furan-2-carboxamide
CID 129485854
2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile
CID 129484788
2-[2-[6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile
CID 128978705
(5-hydroxy-3-pyridinyl)-[6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 128978801
[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 129485933
[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 129484739

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile?
The IUPAC name of 3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile (CID 129485781) is 3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile?
The canonical SMILES for 3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile is COC[C@@H]1CN(C(=O)c2cccc(C#N)c2)CC(C)(C)O1.
What is the InChIKey of 3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile?
The InChIKey is MGLLAIODFYIPQZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2)11-18(9-14(21-16)10-20-3)15(19)13-6-4-5-12(7-13)8-17/h4-7,14H,9-11H2,1-3H3/t14-/m0/s1.
What are the key properties of 3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile?
3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile is sourced from PubChem (CID 129485781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).