phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate

C20H23BrO3 — CID 98292289

IUPACphenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
SMILESO=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC(=O)c1ccccc1
InChIInChI=1S/C20H23BrO3/c21-20-9-14-6-15(10-20)8-19(7-14,13-20)11-18(23)24-12-17(22)16-4-2-1-3-5-16/h1-5,14-15H,6-13H2/t14-,15-,19?,20?/m1/s1
InChIKeyAZUVAXGGAGDYQZ-SNEKZUEESA-N
MW391.31 g/mol
LogP4.54
Rot. Bonds5

About phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate

phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate (PubChem CID 98292289) has the molecular formula C20H23BrO3 and a molecular weight of 391.31 g/mol. Its IUPAC name is phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate.

Molecular Properties

Compound Namephenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
PubChem CID98292289
Molecular FormulaC20H23BrO3
Molecular Weight391.31 g/mol
Exact Mass390.08
IUPAC Namephenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
SMILESO=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC(=O)c1ccccc1
InChIInChI=1S/C20H23BrO3/c21-20-9-14-6-15(10-20)8-19(7-14,13-20)11-18(23)24-12-17(22)16-4-2-1-3-5-16/h1-5,14-15H,6-13H2/t14-,15-,19?,20?/m1/s1
InChIKeyAZUVAXGGAGDYQZ-SNEKZUEESA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127158
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846800
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 2377224
(3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846846
[(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846864
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate
CID 55318315
[2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846853
(2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846841
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 21014102
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 9319608
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98325811
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695233

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate?
The IUPAC name of phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate (CID 98292289) is phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate.
What is the SMILES notation for phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate?
The canonical SMILES for phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate is O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate?
The InChIKey is AZUVAXGGAGDYQZ-SNEKZUEESA-N. The full InChI is InChI=1S/C20H23BrO3/c21-20-9-14-6-15(10-20)8-19(7-14,13-20)11-18(23)24-12-17(22)16-4-2-1-3-5-16/h1-5,14-15H,6-13H2/t14-,15-,19?,20?/m1/s1.
What are the key properties of phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate?
phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate has a molecular weight of 391.31 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate is sourced from PubChem (CID 98292289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).