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

C18H28NO3+ — CID 7125575

IUPAC1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@@H](O)C[NH+]2[C@H](C)CCC[C@H]2C)cc1
InChIInChI=1S/C18H27NO3/c1-13-5-4-6-14(2)19(13)11-17(21)12-22-18-9-7-16(8-10-18)15(3)20/h7-10,13-14,17,21H,4-6,11-12H2,1-3H3/p+1/t13-,14-,17+/m1/s1
InChIKeyODPNZLMTXRXZDB-CPUCHLNUSA-O
MW306.43 g/mol
LogP1.47
Rot. Bonds6

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

1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 7125575) has the molecular formula C18H28NO3+ and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone
PubChem CID7125575
Molecular FormulaC18H28NO3+
Molecular Weight306.43 g/mol
Exact Mass306.21
IUPAC Name1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@@H](O)C[NH+]2[C@H](C)CCC[C@H]2C)cc1
InChIInChI=1S/C18H27NO3/c1-13-5-4-6-14(2)19(13)11-17(21)12-22-18-9-7-16(8-10-18)15(3)20/h7-10,13-14,17,21H,4-6,11-12H2,1-3H3/p+1/t13-,14-,17+/m1/s1
InChIKeyODPNZLMTXRXZDB-CPUCHLNUSA-O
XLogP1.47
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7064799
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
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol
CID 11909069
1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7099223
(2R)-1-(3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120901
1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
CID 2966544
[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium
CID 7187887
1-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone
CID 4551855
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
1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7125581
1-[4-[3-(4-chlorophenoxy)-2-hydroxypropoxy]phenyl]ethanone
CID 11255678

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone (CID 7125575) is 1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1ccc(OC[C@@H](O)C[NH+]2[C@H](C)CCC[C@H]2C)cc1.
What is the InChIKey of 1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is ODPNZLMTXRXZDB-CPUCHLNUSA-O. The full InChI is InChI=1S/C18H27NO3/c1-13-5-4-6-14(2)19(13)11-17(21)12-22-18-9-7-16(8-10-18)15(3)20/h7-10,13-14,17,21H,4-6,11-12H2,1-3H3/p+1/t13-,14-,17+/m1/s1.
What are the key properties of 1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone?
1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 306.43 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 7125575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).