1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone

C17H26NO4+ — CID 7099223

IUPAC1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@@H](O)C[NH+]2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C17H25NO4/c1-12-8-18(9-13(2)22-12)10-16(20)11-21-17-6-4-15(5-7-17)14(3)19/h4-7,12-13,16,20H,8-11H2,1-3H3/p+1/t12-,13+,16-/m0/s1
InChIKeyNXJMPLSHDSOLII-ZENOOKHLSA-O
MW308.40 g/mol
LogP0.32
Rot. Bonds6

About 1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone

1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 7099223) has the molecular formula C17H26NO4+ and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone
PubChem CID7099223
Molecular FormulaC17H26NO4+
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@@H](O)C[NH+]2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C17H25NO4/c1-12-8-18(9-13(2)22-12)10-16(20)11-21-17-6-4-15(5-7-17)14(3)19/h4-7,12-13,16,20H,8-11H2,1-3H3/p+1/t12-,13+,16-/m0/s1
InChIKeyNXJMPLSHDSOLII-ZENOOKHLSA-O
XLogP0.32
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7125580
1-[4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7125579
(2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
CID 7428257
(2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 6937831
1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 4137273
1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone
CID 7380320
1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7125575
1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]ethanone chloride
CID 53313566
1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone
CID 7414829
7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4107191
7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 7223064
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol
CID 7165345

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone (CID 7099223) is 1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1ccc(OC[C@@H](O)C[NH+]2C[C@@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of 1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is NXJMPLSHDSOLII-ZENOOKHLSA-O. The full InChI is InChI=1S/C17H25NO4/c1-12-8-18(9-13(2)22-12)10-16(20)11-21-17-6-4-15(5-7-17)14(3)19/h4-7,12-13,16,20H,8-11H2,1-3H3/p+1/t12-,13+,16-/m0/s1.
What are the key properties of 1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone?
1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 308.40 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 7099223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).