2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile

C17H22N2O4 — CID 129484788

IUPAC2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile
SMILESCOC[C@@H]1CN(C(=O)c2ccccc2OCC#N)CC(C)(C)O1
InChIInChI=1S/C17H22N2O4/c1-17(2)12-19(10-13(23-17)11-21-3)16(20)14-6-4-5-7-15(14)22-9-8-18/h4-7,13H,9-12H2,1-3H3/t13-/m0/s1
InChIKeyDZSWZWFKOSCFKA-ZDUSSCGKSA-N
MW318.37 g/mol
LogP1.85
Rot. Bonds5

About 2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile

2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile (PubChem CID 129484788) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile
PubChem CID129484788
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile
SMILESCOC[C@@H]1CN(C(=O)c2ccccc2OCC#N)CC(C)(C)O1
InChIInChI=1S/C17H22N2O4/c1-17(2)12-19(10-13(23-17)11-21-3)16(20)14-6-4-5-7-15(14)22-9-8-18/h4-7,13H,9-12H2,1-3H3/t13-/m0/s1
InChIKeyDZSWZWFKOSCFKA-ZDUSSCGKSA-N
XLogP1.85
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile
CID 128978705
(2-ethoxyphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114778977
2-[2-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethoxy]benzonitrile
CID 129485679
3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile
CID 129485781
4-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]-2-methylisoquinolin-1-one
CID 129350098
4-[6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]-2-methylisoquinolin-1-one
CID 128969303
[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-(4-phenylpyrimidin-5-yl)methanone
CID 129484526
(2-chloro-6-methoxyphenyl)-[6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 128989915
[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 129484746
[6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-(3-methylpyridazin-4-yl)methanone
CID 154744784
2-(2-fluorophenoxy)-1-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 129485675
2-(2-chlorophenoxy)-1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 129485526

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile (CID 129484788) is 2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile is COC[C@@H]1CN(C(=O)c2ccccc2OCC#N)CC(C)(C)O1.
What is the InChIKey of 2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile?
The InChIKey is DZSWZWFKOSCFKA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2)12-19(10-13(23-17)11-21-3)16(20)14-6-4-5-7-15(14)22-9-8-18/h4-7,13H,9-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile?
2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile has a molecular weight of 318.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile is sourced from PubChem (CID 129484788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).