(2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate

C21H27BrO2 — CID 7846841

IUPAC(2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESCc1ccc(C)c(COC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)c1
InChIInChI=1S/C21H27BrO2/c1-14-3-4-15(2)18(5-14)12-24-19(23)11-20-7-16-6-17(8-20)10-21(22,9-16)13-20/h3-5,16-17H,6-13H2,1-2H3/t16-,17+,20?,21?
InChIKeyRTXQVMCHSYDVQH-AGXSTUJCSA-N
MW391.35 g/mol
LogP5.47
Rot. Bonds4

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

(2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (PubChem CID 7846841) has the molecular formula C21H27BrO2 and a molecular weight of 391.35 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
PubChem CID7846841
Molecular FormulaC21H27BrO2
Molecular Weight391.35 g/mol
Exact Mass390.12
IUPAC Name(2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESCc1ccc(C)c(COC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)c1
InChIInChI=1S/C21H27BrO2/c1-14-3-4-15(2)18(5-14)12-24-19(23)11-20-7-16-6-17(8-20)10-21(22,9-16)13-20/h3-5,16-17H,6-13H2,1-2H3/t16-,17+,20?,21?
InChIKeyRTXQVMCHSYDVQH-AGXSTUJCSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-[2-[(5S,7S)-3-bromo-1-adamantyl]acetyl]oxybenzene-1,3-dicarboxylate
CID 98640335
(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55328213
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127603
phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98292289
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98325811
[2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126869
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846800
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 21014102
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate
CID 55318315
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 2377224
[(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846864
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The IUPAC name of (2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (CID 7846841) is (2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is Cc1ccc(C)c(COC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The InChIKey is RTXQVMCHSYDVQH-AGXSTUJCSA-N. The full InChI is InChI=1S/C21H27BrO2/c1-14-3-4-15(2)18(5-14)12-24-19(23)11-20-7-16-6-17(8-20)10-21(22,9-16)13-20/h3-5,16-17H,6-13H2,1-2H3/t16-,17+,20?,21?.
What are the key properties of (2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
(2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate has a molecular weight of 391.35 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is sourced from PubChem (CID 7846841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).