(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol

C17H27FNO2+ — CID 7721909

IUPAC(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol
SMILESC[C@@H]1C[C@H](C)C[NH+](C[C@H](O)COCc2ccccc2F)C1
InChIInChI=1S/C17H26FNO2/c1-13-7-14(2)9-19(8-13)10-16(20)12-21-11-15-5-3-4-6-17(15)18/h3-6,13-14,16,20H,7-12H2,1-2H3/p+1/t13-,14+,16-/m0/s1
InChIKeySPIIONDFFFARTK-LZWOXQAQSA-O
MW296.41 g/mol
LogP1.26
Rot. Bonds6

About (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol

(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol (PubChem CID 7721909) has the molecular formula C17H27FNO2+ and a molecular weight of 296.41 g/mol. Its IUPAC name is (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol
PubChem CID7721909
Molecular FormulaC17H27FNO2+
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol
SMILESC[C@@H]1C[C@H](C)C[NH+](C[C@H](O)COCc2ccccc2F)C1
InChIInChI=1S/C17H26FNO2/c1-13-7-14(2)9-19(8-13)10-16(20)12-21-11-15-5-3-4-6-17(15)18/h3-6,13-14,16,20H,7-12H2,1-2H3/p+1/t13-,14+,16-/m0/s1
InChIKeySPIIONDFFFARTK-LZWOXQAQSA-O
XLogP1.26
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7473221
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 25346087
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol
CID 7730793
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7314452
1-(cyclopropylamino)-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 3604770
3-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18086917
(2S)-1-[(2-fluorophenyl)methoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 2314434
(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 95352976
(2R)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 95352978
1-(2-ethylpiperidin-1-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 17390802
1-[(2-fluorophenyl)methoxy]-3-(propylamino)propan-2-ol
CID 60634200
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 7058675

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol?
The IUPAC name of (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol (CID 7721909) is (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol is C[C@@H]1C[C@H](C)C[NH+](C[C@H](O)COCc2ccccc2F)C1.
What is the InChIKey of (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol?
The InChIKey is SPIIONDFFFARTK-LZWOXQAQSA-O. The full InChI is InChI=1S/C17H26FNO2/c1-13-7-14(2)9-19(8-13)10-16(20)12-21-11-15-5-3-4-6-17(15)18/h3-6,13-14,16,20H,7-12H2,1-2H3/p+1/t13-,14+,16-/m0/s1.
What are the key properties of (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol?
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol has a molecular weight of 296.41 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol is sourced from PubChem (CID 7721909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).