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

C18H25NO3 — CID 10733247

IUPAC[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
SMILESCN1[C@@H]2CCC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
InChIInChI=1S/C18H25NO3/c1-19-14-8-5-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-3-2-4-7-13/h2-4,6-7,14-17,20H,5,8-12H2,1H3/t14-,15+,16?,17-/m1/s1
InChIKeyKSKPICWOHWQWKV-FCLJQHQZSA-N
MW303.40 g/mol
LogP2.32
Rot. Bonds4

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

[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate (PubChem CID 10733247) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
PubChem CID10733247
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
SMILESCN1[C@@H]2CCC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
InChIInChI=1S/C18H25NO3/c1-19-14-8-5-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-3-2-4-7-13/h2-4,6-7,14-17,20H,5,8-12H2,1H3/t14-,15+,16?,17-/m1/s1
InChIKeyKSKPICWOHWQWKV-FCLJQHQZSA-N
XLogP2.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(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
[(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
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate
CID 10688890
2-hydroxybenzoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 23624043

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate?
The IUPAC name of [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate (CID 10733247) is [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate?
The canonical SMILES for [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate is CN1[C@@H]2CCC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2.
What is the InChIKey of [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate?
The InChIKey is KSKPICWOHWQWKV-FCLJQHQZSA-N. The full InChI is InChI=1S/C18H25NO3/c1-19-14-8-5-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-3-2-4-7-13/h2-4,6-7,14-17,20H,5,8-12H2,1H3/t14-,15+,16?,17-/m1/s1.
What are the key properties of [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate?
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate has a molecular weight of 303.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 10733247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).