[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate

C21H25BrO3 — CID 7695507

IUPAC[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
SMILESC[C@H](OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H25BrO3/c1-13(20(24)17-2-4-18(22)5-3-17)25-19(23)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3/t13-,14?,15?,16?,21?/m0/s1
InChIKeyBHJOQQCRBBDKCV-JHMRYYBSSA-N
MW405.33 g/mol
LogP5.17
Rot. Bonds5

About [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate

[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate (PubChem CID 7695507) has the molecular formula C21H25BrO3 and a molecular weight of 405.33 g/mol. Its IUPAC name is [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
PubChem CID7695507
Molecular FormulaC21H25BrO3
Molecular Weight405.33 g/mol
Exact Mass404.10
IUPAC Name[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
SMILESC[C@H](OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H25BrO3/c1-13(20(24)17-2-4-18(22)5-3-17)25-19(23)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3/t13-,14?,15?,16?,21?/m0/s1
InChIKeyBHJOQQCRBBDKCV-JHMRYYBSSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127746
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695547
(1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate
CID 18277005
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695474
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873769
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889661
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-bromoanilino)-4-oxobutanoate
CID 2175918
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
CID 42900435
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695427
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695424
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017584
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 21014102

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate?
The IUPAC name of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate (CID 7695507) is [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate?
The canonical SMILES for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate is C[C@H](OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate?
The InChIKey is BHJOQQCRBBDKCV-JHMRYYBSSA-N. The full InChI is InChI=1S/C21H25BrO3/c1-13(20(24)17-2-4-18(22)5-3-17)25-19(23)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3/t13-,14?,15?,16?,21?/m0/s1.
What are the key properties of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate?
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate has a molecular weight of 405.33 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 7695507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).