2-[(1S,5S)-9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid

C17H21FO3 — CID 140529339

IUPAC2-[(1S,5S)-9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid
SMILESO=C(O)CC1(c2ccc(F)cc2)[C@H]2CCC[C@H]1CC(O)C2
InChIInChI=1S/C17H21FO3/c18-14-6-4-11(5-7-14)17(10-16(20)21)12-2-1-3-13(17)9-15(19)8-12/h4-7,12-13,15,19H,1-3,8-10H2,(H,20,21)/t12-,13-,15?,17?/m0/s1
InChIKeyIWHFKGHTOJXPKP-CFUBCSQMSA-N
MW292.35 g/mol
LogP3.11
Rot. Bonds3

About 2-[(1S,5S)-9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid

2-[(1S,5S)-9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid (PubChem CID 140529339) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[(1S,5S)-9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid
PubChem CID140529339
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name2-[(1S,5S)-9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid
SMILESO=C(O)CC1(c2ccc(F)cc2)[C@H]2CCC[C@H]1CC(O)C2
InChIInChI=1S/C17H21FO3/c18-14-6-4-11(5-7-14)17(10-16(20)21)12-2-1-3-13(17)9-15(19)8-12/h4-7,12-13,15,19H,1-3,8-10H2,(H,20,21)/t12-,13-,15?,17?/m0/s1
InChIKeyIWHFKGHTOJXPKP-CFUBCSQMSA-N
XLogP3.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-Fluorophenyl)-2-adamantyl]acetic acid
CID 1475852
2-[2-(3-Fluorophenyl)-2-adamantyl]acetic acid
CID 24945156
2-[9-(4-Fluorophenyl)-9-bicyclo[3.3.1]nonanyl]acetic acid
CID 24945160
2-[2-(4-Fluorophenyl)-4-methoxy-2-bicyclo[2.2.2]octanyl]acetic acid
CID 24945241
2-[9-(4-Fluorophenyl)-3-oxabicyclo[3.3.1]nonan-9-yl]acetic acid
CID 24945243
2-[2-(4-Fluorophenyl)-6-hydroxy-2-adamantyl]acetic acid
CID 24945402
2-[2-(4-Fluorophenyl)-5-methoxy-2-adamantyl]acetic acid
CID 24945403
2-[9-(4-Fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid
CID 57394414
2-[2-(4-Fluorophenyl)-5-hydroxy-2-adamantyl]acetic acid
CID 57396248
3-[2-(4-Fluorophenyl)-2-adamantyl]propanoic acid
CID 57401469
2-[2-(4-Fluorophenyl)-4-hydroxy-2-adamantyl]acetic acid
CID 57396247
2-[6-(4-Fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]acetic acid
CID 57399704

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid?
The IUPAC name of 2-[(1S,5S)-9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid (CID 140529339) is 2-[(1S,5S)-9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid.
What is the SMILES notation for 2-[(1S,5S)-9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid is O=C(O)CC1(c2ccc(F)cc2)[C@H]2CCC[C@H]1CC(O)C2.
What is the InChIKey of 2-[(1S,5S)-9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid?
The InChIKey is IWHFKGHTOJXPKP-CFUBCSQMSA-N. The full InChI is InChI=1S/C17H21FO3/c18-14-6-4-11(5-7-14)17(10-16(20)21)12-2-1-3-13(17)9-15(19)8-12/h4-7,12-13,15,19H,1-3,8-10H2,(H,20,21)/t12-,13-,15?,17?/m0/s1.
What are the key properties of 2-[(1S,5S)-9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid?
2-[(1S,5S)-9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid has a molecular weight of 292.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid is sourced from PubChem (CID 140529339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).