(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol

C17H26NO4+ — CID 6948271

IUPAC(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
SMILESO[C@@H](COC[C@H]1COc2ccccc2O1)C[NH+]1CCCCC1
InChIInChI=1S/C17H25NO4/c19-14(10-18-8-4-1-5-9-18)11-20-12-15-13-21-16-6-2-3-7-17(16)22-15/h2-3,6-7,14-15,19H,1,4-5,8-13H2/p+1/t14-,15+/m1/s1
InChIKeyVTZUPRNGLZGTHN-CABCVRRESA-O
MW308.40 g/mol
LogP0.27
Rot. Bonds6

About (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol

(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol (PubChem CID 6948271) has the molecular formula C17H26NO4+ and a molecular weight of 308.40 g/mol. Its IUPAC name is (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
PubChem CID6948271
Molecular FormulaC17H26NO4+
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
SMILESO[C@@H](COC[C@H]1COc2ccccc2O1)C[NH+]1CCCCC1
InChIInChI=1S/C17H25NO4/c19-14(10-18-8-4-1-5-9-18)11-20-12-15-13-21-16-6-2-3-7-17(16)22-15/h2-3,6-7,14-15,19H,1,4-5,8-13H2/p+1/t14-,15+/m1/s1
InChIKeyVTZUPRNGLZGTHN-CABCVRRESA-O
XLogP0.27
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7024470
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 4745271
(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6981448
cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium
CID 6945168
1-(cyclopentylamino)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol
CID 18838021
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2867651
(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1365785
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;hydrochloride
CID 18774538
(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
CID 1039922
(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol
CID 1365791
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 2770548
(2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
CID 2137617

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol?
The IUPAC name of (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol (CID 6948271) is (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol?
The canonical SMILES for (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol is O[C@@H](COC[C@H]1COc2ccccc2O1)C[NH+]1CCCCC1.
What is the InChIKey of (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol?
The InChIKey is VTZUPRNGLZGTHN-CABCVRRESA-O. The full InChI is InChI=1S/C17H25NO4/c19-14(10-18-8-4-1-5-9-18)11-20-12-15-13-21-16-6-2-3-7-17(16)22-15/h2-3,6-7,14-15,19H,1,4-5,8-13H2/p+1/t14-,15+/m1/s1.
What are the key properties of (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol?
(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol has a molecular weight of 308.40 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol is sourced from PubChem (CID 6948271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).