ethyl 2-hydroxyacetate;1-fluoro-4-(4-fluorophenyl)benzene;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate

C33H39F2NO6 — CID 174849946

IUPACethyl 2-hydroxyacetate;1-fluoro-4-(4-fluorophenyl)benzene;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
SMILESCCOC(=O)CO.CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.Fc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H23NO3.C12H8F2.C4H8O3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-2-7-4(6)3-5/h2-6,13-16,19H,7-11H2,1H3;1-8H;5H,2-3H2,1H3
InChIKeyAFXIVBZTSUCJAZ-UHFFFAOYSA-N
MW583.67 g/mol
LogP5.10
Rot. Bonds7

About ethyl 2-hydroxyacetate;1-fluoro-4-(4-fluorophenyl)benzene;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate

ethyl 2-hydroxyacetate;1-fluoro-4-(4-fluorophenyl)benzene;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate (PubChem CID 174849946) has the molecular formula C33H39F2NO6 and a molecular weight of 583.67 g/mol. Its IUPAC name is ethyl 2-hydroxyacetate;1-fluoro-4-(4-fluorophenyl)benzene;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-hydroxyacetate;1-fluoro-4-(4-fluorophenyl)benzene;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
PubChem CID174849946
Molecular FormulaC33H39F2NO6
Molecular Weight583.67 g/mol
Exact Mass583.27
IUPAC Nameethyl 2-hydroxyacetate;1-fluoro-4-(4-fluorophenyl)benzene;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
SMILESCCOC(=O)CO.CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.Fc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H23NO3.C12H8F2.C4H8O3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-2-7-4(6)3-5/h2-6,13-16,19H,7-11H2,1H3;1-8H;5H,2-3H2,1H3
InChIKeyAFXIVBZTSUCJAZ-UHFFFAOYSA-N
XLogP5.10
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6931560
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 70234124
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6334600
[(1R,3R,6R)-9-methyl-9-azabicyclo[4.2.1]nonan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98052117
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid
CID 67047641
bis([(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid
CID 131632429
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 10733247
bis([(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid;dihydrate
CID 71463801
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrate
CID 23624044
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrochloride
CID 70532334
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4-difluoro-2-phenylbutanoate
CID 155040572
2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 23624043

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxyacetate;1-fluoro-4-(4-fluorophenyl)benzene;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate?
The IUPAC name of ethyl 2-hydroxyacetate;1-fluoro-4-(4-fluorophenyl)benzene;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate (CID 174849946) is ethyl 2-hydroxyacetate;1-fluoro-4-(4-fluorophenyl)benzene;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for ethyl 2-hydroxyacetate;1-fluoro-4-(4-fluorophenyl)benzene;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate?
The canonical SMILES for ethyl 2-hydroxyacetate;1-fluoro-4-(4-fluorophenyl)benzene;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate is CCOC(=O)CO.CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.Fc1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 2-hydroxyacetate;1-fluoro-4-(4-fluorophenyl)benzene;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate?
The InChIKey is AFXIVBZTSUCJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3.C12H8F2.C4H8O3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-2-7-4(6)3-5/h2-6,13-16,19H,7-11H2,1H3;1-8H;5H,2-3H2,1H3.
What are the key properties of ethyl 2-hydroxyacetate;1-fluoro-4-(4-fluorophenyl)benzene;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate?
ethyl 2-hydroxyacetate;1-fluoro-4-(4-fluorophenyl)benzene;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate has a molecular weight of 583.67 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxyacetate;1-fluoro-4-(4-fluorophenyl)benzene;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 174849946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).