[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate

C17H23NO3 — CID 11087578

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate
SMILESCN1[C@@H]2CC[C@H]1CC(O[13C](=O)[C@H](O)[13CH2]c1ccccc1)C2
InChIInChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1/i9+1,17+1
InChIKeyFNRXUEYLFZLOEZ-LYLVBTRYSA-N
MW291.36 g/mol
LogP1.76
Rot. Bonds4

About [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate (PubChem CID 11087578) has the molecular formula C17H23NO3 and a molecular weight of 291.36 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate
PubChem CID11087578
Molecular FormulaC17H23NO3
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate
SMILESCN1[C@@H]2CC[C@H]1CC(O[13C](=O)[C@H](O)[13CH2]c1ccccc1)C2
InChIInChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1/i9+1,17+1
InChIKeyFNRXUEYLFZLOEZ-LYLVBTRYSA-N
XLogP1.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate
CID 10334468
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide
CID 5821
[(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
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenyl)-2-phenylacetate
CID 3057560
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4-difluoro-2-phenylbutanoate
CID 155040572
[(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 10061357
[(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,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(2-hydroxyphenyl)propanoate
CID 91798509

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate (CID 11087578) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate is CN1[C@@H]2CC[C@H]1CC(O[13C](=O)[C@H](O)[13CH2]c1ccccc1)C2.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate?
The InChIKey is FNRXUEYLFZLOEZ-LYLVBTRYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1/i9+1,17+1.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate has a molecular weight of 291.36 g/mol, XLogP of 1.76, 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] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate is sourced from PubChem (CID 11087578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).