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

C20H29NO3 — CID 51015491

IUPAC[(1R,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl] 3-hydroxy-2-phenylpropanoate
SMILESCC(C)N1[C@@H]2CCC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2
InChIInChI=1S/C20H29NO3/c1-14(2)21-16-9-6-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-4-3-5-8-15/h3-5,7-8,14,16-19,22H,6,9-13H2,1-2H3/t16-,17-,19?/m1/s1
InChIKeyANNPRBHGSWBYLD-QNZPCDNOSA-N
MW331.46 g/mol
LogP3.10
Rot. Bonds5

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

[(1R,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl] 3-hydroxy-2-phenylpropanoate (PubChem CID 51015491) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is [(1R,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl] 3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl] 3-hydroxy-2-phenylpropanoate
PubChem CID51015491
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name[(1R,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl] 3-hydroxy-2-phenylpropanoate
SMILESCC(C)N1[C@@H]2CCC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2
InChIInChI=1S/C20H29NO3/c1-14(2)21-16-9-6-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-4-3-5-8-15/h3-5,7-8,14,16-19,22H,6,9-13H2,1-2H3/t16-,17-,19?/m1/s1
InChIKeyANNPRBHGSWBYLD-QNZPCDNOSA-N
XLogP3.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98119008
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 10733247
[(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
[(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
bis([(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid;dihydrate
CID 71463801
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrochloride
CID 70532334
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrate
CID 23624044
[(1R,3R,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 71761052

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl] 3-hydroxy-2-phenylpropanoate?
The IUPAC name of [(1R,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl] 3-hydroxy-2-phenylpropanoate (CID 51015491) is [(1R,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl] 3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl] 3-hydroxy-2-phenylpropanoate?
The canonical SMILES for [(1R,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl] 3-hydroxy-2-phenylpropanoate is CC(C)N1[C@@H]2CCC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.
What is the InChIKey of [(1R,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl] 3-hydroxy-2-phenylpropanoate?
The InChIKey is ANNPRBHGSWBYLD-QNZPCDNOSA-N. The full InChI is InChI=1S/C20H29NO3/c1-14(2)21-16-9-6-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-4-3-5-8-15/h3-5,7-8,14,16-19,22H,6,9-13H2,1-2H3/t16-,17-,19?/m1/s1.
What are the key properties of [(1R,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl] 3-hydroxy-2-phenylpropanoate?
[(1R,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl] 3-hydroxy-2-phenylpropanoate has a molecular weight of 331.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl] 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 51015491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).