2-(2-benzyl-6-hydroxy-2-adamantyl)-1-(3-hydroxyazetidin-1-yl)ethanone

C22H29NO3 — CID 59337183

IUPAC2-(2-benzyl-6-hydroxy-2-adamantyl)-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESO=C(C[C@]1(Cc2ccccc2)C2CC3CC1CC(C2)[C@H]3O)N1CC(O)C1
InChIInChI=1S/C22H29NO3/c24-19-12-23(13-19)20(25)11-22(10-14-4-2-1-3-5-14)17-6-15-7-18(22)9-16(8-17)21(15)26/h1-5,15-19,21,24,26H,6-13H2/t15?,16?,17?,18?,21-,22-
InChIKeyTUDXSLUOQMCPRD-GTNCTHSZSA-N
MW355.48 g/mol
LogP2.24
Rot. Bonds4

About 2-(2-benzyl-6-hydroxy-2-adamantyl)-1-(3-hydroxyazetidin-1-yl)ethanone

2-(2-benzyl-6-hydroxy-2-adamantyl)-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 59337183) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-(2-benzyl-6-hydroxy-2-adamantyl)-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-benzyl-6-hydroxy-2-adamantyl)-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID59337183
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name2-(2-benzyl-6-hydroxy-2-adamantyl)-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESO=C(C[C@]1(Cc2ccccc2)C2CC3CC1CC(C2)[C@H]3O)N1CC(O)C1
InChIInChI=1S/C22H29NO3/c24-19-12-23(13-19)20(25)11-22(10-14-4-2-1-3-5-14)17-6-15-7-18(22)9-16(8-17)21(15)26/h1-5,15-19,21,24,26H,6-13H2/t15?,16?,17?,18?,21-,22-
InChIKeyTUDXSLUOQMCPRD-GTNCTHSZSA-N
XLogP2.24
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-6-hydroxy-2-adamantyl)-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-(2-benzyl-6-hydroxy-2-adamantyl)-1-(3-hydroxyazetidin-1-yl)ethanone (CID 59337183) is 2-(2-benzyl-6-hydroxy-2-adamantyl)-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-benzyl-6-hydroxy-2-adamantyl)-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-(2-benzyl-6-hydroxy-2-adamantyl)-1-(3-hydroxyazetidin-1-yl)ethanone is O=C(C[C@]1(Cc2ccccc2)C2CC3CC1CC(C2)[C@H]3O)N1CC(O)C1.
What is the InChIKey of 2-(2-benzyl-6-hydroxy-2-adamantyl)-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is TUDXSLUOQMCPRD-GTNCTHSZSA-N. The full InChI is InChI=1S/C22H29NO3/c24-19-12-23(13-19)20(25)11-22(10-14-4-2-1-3-5-14)17-6-15-7-18(22)9-16(8-17)21(15)26/h1-5,15-19,21,24,26H,6-13H2/t15?,16?,17?,18?,21-,22-.
What are the key properties of 2-(2-benzyl-6-hydroxy-2-adamantyl)-1-(3-hydroxyazetidin-1-yl)ethanone?
2-(2-benzyl-6-hydroxy-2-adamantyl)-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 355.48 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-6-hydroxy-2-adamantyl)-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 59337183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).