(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol

C18H28NO4+ — CID 7473221

IUPAC(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
SMILESC[C@H]1C[C@H](C)C[NH+](C[C@H](O)COCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H27NO4/c1-13-5-14(2)8-19(7-13)9-16(20)11-21-10-15-3-4-17-18(6-15)23-12-22-17/h3-4,6,13-14,16,20H,5,7-12H2,1-2H3/p+1/t13-,14-,16-/m0/s1
InChIKeyMYTGYLYFMWBPSL-DZKIICNBSA-O
MW322.43 g/mol
LogP0.85
Rot. Bonds6

About (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol

(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol (PubChem CID 7473221) has the molecular formula C18H28NO4+ and a molecular weight of 322.43 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
PubChem CID7473221
Molecular FormulaC18H28NO4+
Molecular Weight322.43 g/mol
Exact Mass322.20
IUPAC Name(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
SMILESC[C@H]1C[C@H](C)C[NH+](C[C@H](O)COCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H27NO4/c1-13-5-14(2)8-19(7-13)9-16(20)11-21-10-15-3-4-17-18(6-15)23-12-22-17/h3-4,6,13-14,16,20H,5,7-12H2,1-2H3/p+1/t13-,14-,16-/m0/s1
InChIKeyMYTGYLYFMWBPSL-DZKIICNBSA-O
XLogP0.85
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propan-2-ol
CID 7482031
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7126221
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386872
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046953
1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 4753659
2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol
CID 2381540
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7441857
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 7721909
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7371361
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4745966
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol
CID 164639583

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol (CID 7473221) is (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol is C[C@H]1C[C@H](C)C[NH+](C[C@H](O)COCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The InChIKey is MYTGYLYFMWBPSL-DZKIICNBSA-O. The full InChI is InChI=1S/C18H27NO4/c1-13-5-14(2)8-19(7-13)9-16(20)11-21-10-15-3-4-17-18(6-15)23-12-22-17/h3-4,6,13-14,16,20H,5,7-12H2,1-2H3/p+1/t13-,14-,16-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol has a molecular weight of 322.43 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7473221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).