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

C21H24BrNO3 — CID 100850591

IUPAC[(3R)-1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-yl]methanol
SMILESOC[C@@H]1CCCN(Cc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)C1
InChIInChI=1S/C21H24BrNO3/c22-19-9-17(12-23-8-4-5-15(11-23)13-24)20-18(10-19)14-25-21(26-20)16-6-2-1-3-7-16/h1-3,6-7,9-10,15,21,24H,4-5,8,11-14H2/t15-,21+/m1/s1
InChIKeyPRJFXTHYZVXXMC-VFNWGFHPSA-N
MW418.33 g/mol
LogP4.26
Rot. Bonds4

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

[(3R)-1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-yl]methanol (PubChem CID 100850591) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is [(3R)-1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-yl]methanol
PubChem CID100850591
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name[(3R)-1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-yl]methanol
SMILESOC[C@@H]1CCCN(Cc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)C1
InChIInChI=1S/C21H24BrNO3/c22-19-9-17(12-23-8-4-5-15(11-23)13-24)20-18(10-19)14-25-21(26-20)16-6-2-1-3-7-16/h1-3,6-7,9-10,15,21,24H,4-5,8,11-14H2/t15-,21+/m1/s1
InChIKeyPRJFXTHYZVXXMC-VFNWGFHPSA-N
XLogP4.26
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.26
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-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-yl]methanol?
The IUPAC name of [(3R)-1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-yl]methanol (CID 100850591) is [(3R)-1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3R)-1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3R)-1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-yl]methanol is OC[C@@H]1CCCN(Cc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)C1.
What is the InChIKey of [(3R)-1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-yl]methanol?
The InChIKey is PRJFXTHYZVXXMC-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H24BrNO3/c22-19-9-17(12-23-8-4-5-15(11-23)13-24)20-18(10-19)14-25-21(26-20)16-6-2-1-3-7-16/h1-3,6-7,9-10,15,21,24H,4-5,8,11-14H2/t15-,21+/m1/s1.
What are the key properties of [(3R)-1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-yl]methanol?
[(3R)-1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-yl]methanol has a molecular weight of 418.33 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 100850591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).