[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

C21H25BrO4 — CID 9127746

IUPAC[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESC[C@H](OC(=O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H25BrO4/c1-13(19(24)16-2-4-17(22)5-3-16)26-18(23)11-20-7-14-6-15(8-20)10-21(25,9-14)12-20/h2-5,13-15,25H,6-12H2,1H3/t13-,14-,15+,20?,21?/m0/s1
InChIKeyCMOYAHCVYNLBLW-MYUHQCNJSA-N
MW421.33 g/mol
LogP4.28
Rot. Bonds5

About [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (PubChem CID 9127746) has the molecular formula C21H25BrO4 and a molecular weight of 421.33 g/mol. Its IUPAC name is [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.

Molecular Properties

Compound Name[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
PubChem CID9127746
Molecular FormulaC21H25BrO4
Molecular Weight421.33 g/mol
Exact Mass420.09
IUPAC Name[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESC[C@H](OC(=O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H25BrO4/c1-13(19(24)16-2-4-17(22)5-3-16)26-18(23)11-20-7-14-6-15(8-20)10-21(25,9-14)12-20/h2-5,13-15,25H,6-12H2,1H3/t13-,14-,15+,20?,21?/m0/s1
InChIKeyCMOYAHCVYNLBLW-MYUHQCNJSA-N
XLogP4.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate with MolForge

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Related Compounds

[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695507
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate
CID 98621035
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471448
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470451
phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127158
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(5R,7R)-3-hydroxy-1-adamantyl]acetate
CID 98613327
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 21014102
[2-(4-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126908
[2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126869
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126954
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127603
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695547

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The IUPAC name of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (CID 9127746) is [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.
What is the SMILES notation for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The canonical SMILES for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is C[C@H](OC(=O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The InChIKey is CMOYAHCVYNLBLW-MYUHQCNJSA-N. The full InChI is InChI=1S/C21H25BrO4/c1-13(19(24)16-2-4-17(22)5-3-16)26-18(23)11-20-7-14-6-15(8-20)10-21(25,9-14)12-20/h2-5,13-15,25H,6-12H2,1H3/t13-,14-,15+,20?,21?/m0/s1.
What are the key properties of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate has a molecular weight of 421.33 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is sourced from PubChem (CID 9127746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).