[(5S,7R)-1-fluoro-2-adamantyl] benzoate

C17H19FO2 — CID 10333555

IUPAC[(5S,7R)-1-fluoro-2-adamantyl] benzoate
SMILESO=C(OC1C2C[C@@H]3C[C@H](C2)CC1(F)C3)c1ccccc1
InChIInChI=1S/C17H19FO2/c18-17-9-11-6-12(10-17)8-14(7-11)15(17)20-16(19)13-4-2-1-3-5-13/h1-5,11-12,14-15H,6-10H2/t11-,12+,14?,15?,17?
InChIKeyAAVXDFLGCKHOBK-ANIYRQPDSA-N
MW274.33 g/mol
LogP3.76
Rot. Bonds2

About [(5S,7R)-1-fluoro-2-adamantyl] benzoate

[(5S,7R)-1-fluoro-2-adamantyl] benzoate (PubChem CID 10333555) has the molecular formula C17H19FO2 and a molecular weight of 274.33 g/mol. Its IUPAC name is [(5S,7R)-1-fluoro-2-adamantyl] benzoate.

Molecular Properties

Compound Name[(5S,7R)-1-fluoro-2-adamantyl] benzoate
PubChem CID10333555
Molecular FormulaC17H19FO2
Molecular Weight274.33 g/mol
Exact Mass274.14
IUPAC Name[(5S,7R)-1-fluoro-2-adamantyl] benzoate
SMILESO=C(OC1C2C[C@@H]3C[C@H](C2)CC1(F)C3)c1ccccc1
InChIInChI=1S/C17H19FO2/c18-17-9-11-6-12(10-17)8-14(7-11)15(17)20-16(19)13-4-2-1-3-5-13/h1-5,11-12,14-15H,6-10H2/t11-,12+,14?,15?,17?
InChIKeyAAVXDFLGCKHOBK-ANIYRQPDSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-adamantyl benzoate
CID 2753105
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
[3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate
CID 176887706
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
[4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate
CID 146435073
1,4-oxathian-3-yl benzoate
CID 122377399
[4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate
CID 59168665
[(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate
CID 70020507
[5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate
CID 12067628
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
(4,4-difluorooxolan-3-yl) benzoate
CID 152635930

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-1-fluoro-2-adamantyl] benzoate?
The IUPAC name of [(5S,7R)-1-fluoro-2-adamantyl] benzoate (CID 10333555) is [(5S,7R)-1-fluoro-2-adamantyl] benzoate.
What is the SMILES notation for [(5S,7R)-1-fluoro-2-adamantyl] benzoate?
The canonical SMILES for [(5S,7R)-1-fluoro-2-adamantyl] benzoate is O=C(OC1C2C[C@@H]3C[C@H](C2)CC1(F)C3)c1ccccc1.
What is the InChIKey of [(5S,7R)-1-fluoro-2-adamantyl] benzoate?
The InChIKey is AAVXDFLGCKHOBK-ANIYRQPDSA-N. The full InChI is InChI=1S/C17H19FO2/c18-17-9-11-6-12(10-17)8-14(7-11)15(17)20-16(19)13-4-2-1-3-5-13/h1-5,11-12,14-15H,6-10H2/t11-,12+,14?,15?,17?.
What are the key properties of [(5S,7R)-1-fluoro-2-adamantyl] benzoate?
[(5S,7R)-1-fluoro-2-adamantyl] benzoate has a molecular weight of 274.33 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-1-fluoro-2-adamantyl] benzoate is sourced from PubChem (CID 10333555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).