[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate

C17H22FNO3 — CID 10686166

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1F)C2
InChIInChI=1S/C17H22FNO3/c1-19-11-6-7-12(19)9-13(8-11)22-17(21)15(10-20)14-4-2-3-5-16(14)18/h2-5,11-13,15,20H,6-10H2,1H3/t11-,12+,13?,15?
InChIKeyKIAPAAFTJIRHPD-DOOHLRMFSA-N
MW307.36 g/mol
LogP2.07
Rot. Bonds4

About [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate (PubChem CID 10686166) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate
PubChem CID10686166
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1F)C2
InChIInChI=1S/C17H22FNO3/c1-19-11-6-7-12(19)9-13(8-11)22-17(21)15(10-20)14-4-2-3-5-16(14)18/h2-5,11-13,15,20H,6-10H2,1H3/t11-,12+,13?,15?
InChIKeyKIAPAAFTJIRHPD-DOOHLRMFSA-N
XLogP2.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate with MolForge

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Related Compounds

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate
CID 91798509
[(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
[(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;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
[(1R,3R,6R)-9-methyl-9-azabicyclo[4.2.1]nonan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98052117
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4-difluoro-2-phenylbutanoate
CID 155040572
bis([(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid;dihydrate
CID 71463801
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrochloride
CID 70532334
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrate
CID 23624044

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate (CID 10686166) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate is CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1F)C2.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate?
The InChIKey is KIAPAAFTJIRHPD-DOOHLRMFSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-19-11-6-7-12(19)9-13(8-11)22-17(21)15(10-20)14-4-2-3-5-16(14)18/h2-5,11-13,15,20H,6-10H2,1H3/t11-,12+,13?,15?.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate has a molecular weight of 307.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-fluorophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 10686166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).