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

C21H26ClNO3 — CID 59337171

IUPAC2-[2-(3-chlorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESO=C(CC1(c2cccc(Cl)c2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIInChI=1S/C21H26ClNO3/c22-17-3-1-2-14(8-17)21(9-19(25)23-10-18(24)11-23)15-4-12-5-16(21)7-13(6-15)20(12)26/h1-3,8,12-13,15-16,18,20,24,26H,4-7,9-11H2
InChIKeyLHUAVCJXAGUCCG-UHFFFAOYSA-N
MW375.90 g/mol
LogP2.60
Rot. Bonds3

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

2-[2-(3-chlorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 59337171) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID59337171
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name2-[2-(3-chlorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESO=C(CC1(c2cccc(Cl)c2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIInChI=1S/C21H26ClNO3/c22-17-3-1-2-14(8-17)21(9-19(25)23-10-18(24)11-23)15-4-12-5-16(21)7-13(6-15)20(12)26/h1-3,8,12-13,15-16,18,20,24,26H,4-7,9-11H2
InChIKeyLHUAVCJXAGUCCG-UHFFFAOYSA-N
XLogP2.60
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Bms-816336
CID 59336911
2-[(1R,3S,5R,7S)-2-[4-(4-Fluorophenyl)phenyl]-6-hydroxyadamantan-2-YL]-1-(3-hydroxyazetidin-1-YL)ethan-1-one
CID 131750120
2-(2-Benzyl-6-hydroxyadamantan-2-YL)-1-(3-hydroxyazetidin-1-YL)ethan-1-one
CID 59337183
2-[2-(4-Fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 24945801
2-[2-(4-Fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 24744018
2-[2-(4-Fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 24945724
1-(3-Hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(4-methylphenyl)-2-adamantyl]ethanone
CID 59337133
2-[2-(4-Fluorophenyl)-6-hydroxy-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 59337189
2-[2-(4-Chlorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 59337259
4-[6-Hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile
CID 70862278
1-(3-Hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(3-methylphenyl)-2-adamantyl]ethanone
CID 137637699
1-(3-Hydroxyazetidin-1-yl)-2-[6-hydroxy-2-(2-methylphenyl)-2-adamantyl]ethanone
CID 137642286

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[2-(3-chlorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 59337171) is 2-[2-(3-chlorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[2-(3-chlorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone is O=C(CC1(c2cccc(Cl)c2)C2CC3CC1CC(C2)C3O)N1CC(O)C1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is LHUAVCJXAGUCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO3/c22-17-3-1-2-14(8-17)21(9-19(25)23-10-18(24)11-23)15-4-12-5-16(21)7-13(6-15)20(12)26/h1-3,8,12-13,15-16,18,20,24,26H,4-7,9-11H2.
What are the key properties of 2-[2-(3-chlorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
2-[2-(3-chlorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 375.90 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 59337171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).