1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone

C22H29NO3 — CID 59337133

IUPAC1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone
SMILESCc1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)cc1
InChIInChI=1S/C22H29NO3/c1-13-2-4-16(5-3-13)22(10-20(25)23-11-19(24)12-23)17-6-14-7-18(22)9-15(8-17)21(14)26/h2-5,14-15,17-19,21,24,26H,6-12H2,1H3
InChIKeyYUOUVPRNMIRFLT-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.25
Rot. Bonds3

About 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone

1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone (PubChem CID 59337133) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone.

Molecular Properties

Compound Name1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone
PubChem CID59337133
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone
SMILESCc1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)cc1
InChIInChI=1S/C22H29NO3/c1-13-2-4-16(5-3-13)22(10-20(25)23-11-19(24)12-23)17-6-14-7-18(22)9-15(8-17)21(14)26/h2-5,14-15,17-19,21,24,26H,6-12H2,1H3
InChIKeyYUOUVPRNMIRFLT-UHFFFAOYSA-N
XLogP2.25
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone?
The IUPAC name of 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone (CID 59337133) is 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone.
What is the SMILES notation for 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone?
The canonical SMILES for 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone is Cc1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)cc1.
What is the InChIKey of 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone?
The InChIKey is YUOUVPRNMIRFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-13-2-4-16(5-3-13)22(10-20(25)23-11-19(24)12-23)17-6-14-7-18(22)9-15(8-17)21(14)26/h2-5,14-15,17-19,21,24,26H,6-12H2,1H3.
What are the key properties of 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone?
1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone has a molecular weight of 355.48 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone is sourced from PubChem (CID 59337133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).