(5-ethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone

C17H21NO4 — CID 122152358

IUPAC(5-ethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCCc1ccc2occ(C(=O)N3CCCC(O)(CO)C3)c2c1
InChIInChI=1S/C17H21NO4/c1-2-12-4-5-15-13(8-12)14(9-22-15)16(20)18-7-3-6-17(21,10-18)11-19/h4-5,8-9,19,21H,2-3,6-7,10-11H2,1H3
InChIKeyUDPAOTATCKJQAU-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.95
Rot. Bonds3

About (5-ethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone

(5-ethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 122152358) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (5-ethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID122152358
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(5-ethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCCc1ccc2occ(C(=O)N3CCCC(O)(CO)C3)c2c1
InChIInChI=1S/C17H21NO4/c1-2-12-4-5-15-13(8-12)14(9-22-15)16(20)18-7-3-6-17(21,10-18)11-19/h4-5,8-9,19,21H,2-3,6-7,10-11H2,1H3
InChIKeyUDPAOTATCKJQAU-UHFFFAOYSA-N
XLogP1.95
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (5-ethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone (CID 122152358) is (5-ethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-ethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (5-ethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone is CCc1ccc2occ(C(=O)N3CCCC(O)(CO)C3)c2c1.
What is the InChIKey of (5-ethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is UDPAOTATCKJQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-12-4-5-15-13(8-12)14(9-22-15)16(20)18-7-3-6-17(21,10-18)11-19/h4-5,8-9,19,21H,2-3,6-7,10-11H2,1H3.
What are the key properties of (5-ethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone?
(5-ethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 303.36 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 122152358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).