3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol

C20H23NO3 — CID 25175001

IUPAC3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol
SMILESOc1cccc([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)c1
InChIInChI=1S/C20H23NO3/c22-17-7-3-5-15(11-17)16-6-4-10-21(12-16)13-18-14-23-19-8-1-2-9-20(19)24-18/h1-3,5,7-9,11,16,18,22H,4,6,10,12-14H2/t16-,18-/m0/s1
InChIKeyFOESNAGBEJURCI-WMZOPIPTSA-N
MW325.41 g/mol
LogP3.41
Rot. Bonds3

About 3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol

3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol (PubChem CID 25175001) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol.

Molecular Properties

Compound Name3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol
PubChem CID25175001
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol
SMILESOc1cccc([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)c1
InChIInChI=1S/C20H23NO3/c22-17-7-3-5-15(11-17)16-6-4-10-21(12-16)13-18-14-23-19-8-1-2-9-20(19)24-18/h1-3,5,7-9,11,16,18,22H,4,6,10,12-14H2/t16-,18-/m0/s1
InChIKeyFOESNAGBEJURCI-WMZOPIPTSA-N
XLogP3.41
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol?
The IUPAC name of 3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol (CID 25175001) is 3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol.
What is the SMILES notation for 3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol?
The canonical SMILES for 3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol is Oc1cccc([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)c1.
What is the InChIKey of 3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol?
The InChIKey is FOESNAGBEJURCI-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H23NO3/c22-17-7-3-5-15(11-17)16-6-4-10-21(12-16)13-18-14-23-19-8-1-2-9-20(19)24-18/h1-3,5,7-9,11,16,18,22H,4,6,10,12-14H2/t16-,18-/m0/s1.
What are the key properties of 3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol?
3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol has a molecular weight of 325.41 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]phenol is sourced from PubChem (CID 25175001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).