(3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol

C20H22FNO3 — CID 99854451

IUPAC(3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol
SMILESO[C@@H]1CCCN(Cc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)C1
InChIInChI=1S/C20H22FNO3/c21-17-9-15(11-22-8-4-7-18(23)12-22)19-16(10-17)13-24-20(25-19)14-5-2-1-3-6-14/h1-3,5-6,9-10,18,20,23H,4,7-8,11-13H2/t18-,20+/m1/s1
InChIKeyKWEIHEXHQOGGOY-QUCCMNQESA-N
MW343.40 g/mol
LogP3.39
Rot. Bonds3

About (3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol

(3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol (PubChem CID 99854451) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is (3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol
PubChem CID99854451
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name(3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol
SMILESO[C@@H]1CCCN(Cc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)C1
InChIInChI=1S/C20H22FNO3/c21-17-9-15(11-22-8-4-7-18(23)12-22)19-16(10-17)13-24-20(25-19)14-5-2-1-3-6-14/h1-3,5-6,9-10,18,20,23H,4,7-8,11-13H2/t18-,20+/m1/s1
InChIKeyKWEIHEXHQOGGOY-QUCCMNQESA-N
XLogP3.39
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol?
The IUPAC name of (3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol (CID 99854451) is (3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol is O[C@@H]1CCCN(Cc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)C1.
What is the InChIKey of (3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol?
The InChIKey is KWEIHEXHQOGGOY-QUCCMNQESA-N. The full InChI is InChI=1S/C20H22FNO3/c21-17-9-15(11-22-8-4-7-18(23)12-22)19-16(10-17)13-24-20(25-19)14-5-2-1-3-6-14/h1-3,5-6,9-10,18,20,23H,4,7-8,11-13H2/t18-,20+/m1/s1.
What are the key properties of (3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol?
(3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol has a molecular weight of 343.40 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 99854451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).