[(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate

C16H21NO2 — CID 10061357

IUPAC[(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
SMILES[2H]C([2H])([2H])N1[C@@H]2CC[C@H]1CC(O[13C](=O)[13CH2]c1ccccc1)C2
InChIInChI=1S/C16H21NO2/c1-17-13-7-8-14(17)11-15(10-13)19-16(18)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/t13-,14+,15?/i1D3,9+1,16+1
InChIKeyDCINQANYMBYYCH-QQABLRLFSA-N
MW264.35 g/mol
LogP2.40
Rot. Bonds4

About [(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate

[(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate (PubChem CID 10061357) has the molecular formula C16H21NO2 and a molecular weight of 264.35 g/mol. Its IUPAC name is [(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
PubChem CID10061357
Molecular FormulaC16H21NO2
Molecular Weight264.35 g/mol
Exact Mass264.18
IUPAC Name[(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
SMILES[2H]C([2H])([2H])N1[C@@H]2CC[C@H]1CC(O[13C](=O)[13CH2]c1ccccc1)C2
InChIInChI=1S/C16H21NO2/c1-17-13-7-8-14(17)11-15(10-13)19-16(18)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/t13-,14+,15?/i1D3,9+1,16+1
InChIKeyDCINQANYMBYYCH-QQABLRLFSA-N
XLogP2.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 91750089
cyclopropyl 2-phenylacetate
CID 135066962
[(1S,5R)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate;hydrobromide
CID 169441406
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-deuterio-2-hydroxy-3-phenyl(213C)propanoate
CID 10334468
[(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 71525192
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate
CID 11087578
(1-methylpyrrolidin-3-yl) 2-phenylacetate
CID 11127780
(4-oxocyclohexyl) 2-phenylacetate
CID 175483439
cyclohexyl 2-phenylacetate;methyl 2-phenylacetate
CID 5314269
(1-methylpiperidin-3-yl) 2-phenylacetate
CID 86143291
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate?
The IUPAC name of [(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate (CID 10061357) is [(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate.
What is the SMILES notation for [(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate?
The canonical SMILES for [(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate is [2H]C([2H])([2H])N1[C@@H]2CC[C@H]1CC(O[13C](=O)[13CH2]c1ccccc1)C2.
What is the InChIKey of [(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate?
The InChIKey is DCINQANYMBYYCH-QQABLRLFSA-N. The full InChI is InChI=1S/C16H21NO2/c1-17-13-7-8-14(17)11-15(10-13)19-16(18)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/t13-,14+,15?/i1D3,9+1,16+1.
What are the key properties of [(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate?
[(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate has a molecular weight of 264.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate is sourced from PubChem (CID 10061357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).