(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol

C17H25NO4 — CID 42223925

IUPAC(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol
SMILESCC[C@@H]1CCCCN1C[C@@H](O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C17H25NO4/c1-2-13-5-3-4-8-18(13)10-14(19)11-20-15-6-7-16-17(9-15)22-12-21-16/h6-7,9,13-14,19H,2-5,8,10-12H2,1H3/t13-,14-/m1/s1
InChIKeyBJOXFBGLRLTGIJ-ZIAGYGMSSA-N
MW307.39 g/mol
LogP2.42
Rot. Bonds6

About (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol

(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol (PubChem CID 42223925) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol
PubChem CID42223925
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol
SMILESCC[C@@H]1CCCCN1C[C@@H](O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C17H25NO4/c1-2-13-5-3-4-8-18(13)10-14(19)11-20-15-6-7-16-17(9-15)22-12-21-16/h6-7,9,13-14,19H,2-5,8,10-12H2,1H3/t13-,14-/m1/s1
InChIKeyBJOXFBGLRLTGIJ-ZIAGYGMSSA-N
XLogP2.42
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine
CID 52771462
1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53350591
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6591950
7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 42335950
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 7998324
1-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926883
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 1051437
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 878803
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 2134501
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol (CID 42223925) is (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol is CC[C@@H]1CCCCN1C[C@@H](O)COc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol?
The InChIKey is BJOXFBGLRLTGIJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H25NO4/c1-2-13-5-3-4-8-18(13)10-14(19)11-20-15-6-7-16-17(9-15)22-12-21-16/h6-7,9,13-14,19H,2-5,8,10-12H2,1H3/t13-,14-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol?
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol has a molecular weight of 307.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 42223925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).