5-[(3R)-1-ethyl-4,4-dimethylpiperidin-3-yl]oxy-3H-2-benzofuran-1-one

C17H23NO3 — CID 166591924

IUPAC5-[(3R)-1-ethyl-4,4-dimethylpiperidin-3-yl]oxy-3H-2-benzofuran-1-one
SMILESCCN1CCC(C)(C)[C@@H](Oc2ccc3c(c2)COC3=O)C1
InChIInChI=1S/C17H23NO3/c1-4-18-8-7-17(2,3)15(10-18)21-13-5-6-14-12(9-13)11-20-16(14)19/h5-6,9,15H,4,7-8,10-11H2,1-3H3/t15-/m0/s1
InChIKeySLJJLLWUDRLIOI-HNNXBMFYSA-N
MW289.38 g/mol
LogP2.86
Rot. Bonds3

About 5-[(3R)-1-ethyl-4,4-dimethylpiperidin-3-yl]oxy-3H-2-benzofuran-1-one

5-[(3R)-1-ethyl-4,4-dimethylpiperidin-3-yl]oxy-3H-2-benzofuran-1-one (PubChem CID 166591924) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 5-[(3R)-1-ethyl-4,4-dimethylpiperidin-3-yl]oxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(3R)-1-ethyl-4,4-dimethylpiperidin-3-yl]oxy-3H-2-benzofuran-1-one
PubChem CID166591924
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name5-[(3R)-1-ethyl-4,4-dimethylpiperidin-3-yl]oxy-3H-2-benzofuran-1-one
SMILESCCN1CCC(C)(C)[C@@H](Oc2ccc3c(c2)COC3=O)C1
InChIInChI=1S/C17H23NO3/c1-4-18-8-7-17(2,3)15(10-18)21-13-5-6-14-12(9-13)11-20-16(14)19/h5-6,9,15H,4,7-8,10-11H2,1-3H3/t15-/m0/s1
InChIKeySLJJLLWUDRLIOI-HNNXBMFYSA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-ethyl-4,4-dimethylpiperidin-3-yl]oxy-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(3R)-1-ethyl-4,4-dimethylpiperidin-3-yl]oxy-3H-2-benzofuran-1-one (CID 166591924) is 5-[(3R)-1-ethyl-4,4-dimethylpiperidin-3-yl]oxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(3R)-1-ethyl-4,4-dimethylpiperidin-3-yl]oxy-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(3R)-1-ethyl-4,4-dimethylpiperidin-3-yl]oxy-3H-2-benzofuran-1-one is CCN1CCC(C)(C)[C@@H](Oc2ccc3c(c2)COC3=O)C1.
What is the InChIKey of 5-[(3R)-1-ethyl-4,4-dimethylpiperidin-3-yl]oxy-3H-2-benzofuran-1-one?
The InChIKey is SLJJLLWUDRLIOI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-18-8-7-17(2,3)15(10-18)21-13-5-6-14-12(9-13)11-20-16(14)19/h5-6,9,15H,4,7-8,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of 5-[(3R)-1-ethyl-4,4-dimethylpiperidin-3-yl]oxy-3H-2-benzofuran-1-one?
5-[(3R)-1-ethyl-4,4-dimethylpiperidin-3-yl]oxy-3H-2-benzofuran-1-one has a molecular weight of 289.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-ethyl-4,4-dimethylpiperidin-3-yl]oxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 166591924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).