[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate

C17H23NO3 — CID 10334468

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate
SMILES[2H][13C](O)(Cc1ccccc1)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
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?/i16+1D
InChIKeyFNRXUEYLFZLOEZ-WLKZSTSFSA-N
MW291.37 g/mol
LogP1.76
Rot. Bonds4

About [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate (PubChem CID 10334468) has the molecular formula C17H23NO3 and a molecular weight of 291.37 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate
PubChem CID10334468
Molecular FormulaC17H23NO3
Molecular Weight291.37 g/mol
Exact Mass291.18
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate
SMILES[2H][13C](O)(Cc1ccccc1)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
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?/i16+1D
InChIKeyFNRXUEYLFZLOEZ-WLKZSTSFSA-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 ≤ 500291.37
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] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate
CID 11087578
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide
CID 5821
[(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
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
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4-difluoro-2-phenylbutanoate
CID 155040572
[(1S,5R)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate;hydrobromide
CID 169441406
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenyl)-2-phenylacetate
CID 3057560
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate (CID 10334468) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate is [2H][13C](O)(Cc1ccccc1)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate?
The InChIKey is FNRXUEYLFZLOEZ-WLKZSTSFSA-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?/i16+1D.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate has a molecular weight of 291.37 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] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate is sourced from PubChem (CID 10334468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).