2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid

C22H23F2NO3 — CID 136557959

IUPAC2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C2CCC1CC(O)(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C22H23F2NO3/c23-16-6-5-14(20(24)9-16)10-22(28)11-17-7-8-18(12-22)25(17)13-15-3-1-2-4-19(15)21(26)27/h1-6,9,17-18,28H,7-8,10-13H2,(H,26,27)
InChIKeyGAKCDSTWURDZRC-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.76
Rot. Bonds5

About 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid

2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid (PubChem CID 136557959) has the molecular formula C22H23F2NO3 and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid
PubChem CID136557959
Molecular FormulaC22H23F2NO3
Molecular Weight387.43 g/mol
Exact Mass387.16
IUPAC Name2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C2CCC1CC(O)(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C22H23F2NO3/c23-16-6-5-14(20(24)9-16)10-22(28)11-17-7-8-18(12-22)25(17)13-15-3-1-2-4-19(15)21(26)27/h1-6,9,17-18,28H,7-8,10-13H2,(H,26,27)
InChIKeyGAKCDSTWURDZRC-UHFFFAOYSA-N
XLogP3.76
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid with MolForge

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Related Compounds

2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 136556891
8-benzyl-3-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171959064
1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
CID 124884376
2-[[(2,4-difluorophenyl)methylamino]methyl]benzoic acid
CID 103248413
(1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98262122
benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961789
benzyl 7-[(2,4-difluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961798
3-[(2-fluorophenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171959060
N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 71908223
3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 75397104
2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile
CID 171954308
2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 98244789

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid?
The IUPAC name of 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid (CID 136557959) is 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1C2CCC1CC(O)(Cc1ccc(F)cc1F)C2.
What is the InChIKey of 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid?
The InChIKey is GAKCDSTWURDZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO3/c23-16-6-5-14(20(24)9-16)10-22(28)11-17-7-8-18(12-22)25(17)13-15-3-1-2-4-19(15)21(26)27/h1-6,9,17-18,28H,7-8,10-13H2,(H,26,27).
What are the key properties of 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid?
2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid has a molecular weight of 387.43 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid is sourced from PubChem (CID 136557959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).