(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol

C17H25NO4 — CID 6591950

IUPAC(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@H]1CCC[C@H](C)N1C[C@H](O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C17H25NO4/c1-12-4-3-5-13(2)18(12)9-14(19)10-20-15-6-7-16-17(8-15)22-11-21-16/h6-8,12-14,19H,3-5,9-11H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyJLSIZYMNGQWRJQ-IHRRRGAJSA-N
MW307.39 g/mol
LogP2.42
Rot. Bonds5

About (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol

(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 6591950) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID6591950
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@H]1CCC[C@H](C)N1C[C@H](O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C17H25NO4/c1-12-4-3-5-13(2)18(12)9-14(19)10-20-15-6-7-16-17(8-15)22-11-21-16/h6-8,12-14,19H,3-5,9-11H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyJLSIZYMNGQWRJQ-IHRRRGAJSA-N
XLogP2.42
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 124721948
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 878803
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 34065973
1-(2,3-dihydro-1H-inden-5-yloxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 3412059
1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53350591
(2S)-1-(4-aminophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064804
(2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064800
1-(2,6-dimethylpiperidin-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 4728819
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol
CID 42223925
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6544613
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065291

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (CID 6591950) is (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is C[C@H]1CCC[C@H](C)N1C[C@H](O)COc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is JLSIZYMNGQWRJQ-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12-4-3-5-13(2)18(12)9-14(19)10-20-15-6-7-16-17(8-15)22-11-21-16/h6-8,12-14,19H,3-5,9-11H2,1-2H3/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 307.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 6591950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).