[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate

C20H27NO4 — CID 10688890

IUPAC[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate
SMILESCC(=O)OC[C@H](C(=O)OC1C[C@H]2CCC[C@@H](C1)N2C)c1ccccc1
InChIInChI=1S/C20H27NO4/c1-14(22)24-13-19(15-7-4-3-5-8-15)20(23)25-18-11-16-9-6-10-17(12-18)21(16)2/h3-5,7-8,16-19H,6,9-13H2,1-2H3/t16-,17+,18?,19-/m0/s1
InChIKeyIEEJCUSUBQLHAP-SWDXFRIISA-N
MW345.44 g/mol
LogP2.89
Rot. Bonds5

About [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate

[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate (PubChem CID 10688890) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate
PubChem CID10688890
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate
SMILESCC(=O)OC[C@H](C(=O)OC1C[C@H]2CCC[C@@H](C1)N2C)c1ccccc1
InChIInChI=1S/C20H27NO4/c1-14(22)24-13-19(15-7-4-3-5-8-15)20(23)25-18-11-16-9-6-10-17(12-18)21(16)2/h3-5,7-8,16-19H,6,9-13H2,1-2H3/t16-,17+,18?,19-/m0/s1
InChIKeyIEEJCUSUBQLHAP-SWDXFRIISA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate with MolForge

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Related Compounds

[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 10733247
[(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) (2S)-4,4-difluoro-2-phenylbutanoate
CID 155040572
[(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,3R,6R)-9-methyl-9-azabicyclo[4.2.1]nonan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98052117
[(1R,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 51015491
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

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate?
The IUPAC name of [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate (CID 10688890) is [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate?
The canonical SMILES for [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate is CC(=O)OC[C@H](C(=O)OC1C[C@H]2CCC[C@@H](C1)N2C)c1ccccc1.
What is the InChIKey of [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate?
The InChIKey is IEEJCUSUBQLHAP-SWDXFRIISA-N. The full InChI is InChI=1S/C20H27NO4/c1-14(22)24-13-19(15-7-4-3-5-8-15)20(23)25-18-11-16-9-6-10-17(12-18)21(16)2/h3-5,7-8,16-19H,6,9-13H2,1-2H3/t16-,17+,18?,19-/m0/s1.
What are the key properties of [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate?
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate has a molecular weight of 345.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate is sourced from PubChem (CID 10688890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).