3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid

C25H31NO3 — CID 162660937

IUPAC3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid
SMILESO=C(O)CC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIInChI=1S/C25H31NO3/c27-21-9-4-8-20(18-21)25-14-5-10-23(22(25)11-12-24(28)29)26(17-15-25)16-13-19-6-2-1-3-7-19/h1-4,6-9,18,22-23,27H,5,10-17H2,(H,28,29)/t22-,23-,25-/m0/s1
InChIKeyMEGKTEZZDWMVHU-LSQMVHIFSA-N
MW393.53 g/mol
LogP4.61
Rot. Bonds7

About 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid

3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid (PubChem CID 162660937) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid
PubChem CID162660937
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid
SMILESO=C(O)CC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIInChI=1S/C25H31NO3/c27-21-9-4-8-20(18-21)25-14-5-10-23(22(25)11-12-24(28)29)26(17-15-25)16-13-19-6-2-1-3-7-19/h1-4,6-9,18,22-23,27H,5,10-17H2,(H,28,29)/t22-,23-,25-/m0/s1
InChIKeyMEGKTEZZDWMVHU-LSQMVHIFSA-N
XLogP4.61
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S,9R)-(+)-5-(3-hydroxyphenyl)-9-methyl-2-phenethyl-2-azabicyclo[3.3.1]nonane
CID 16757050
3-((R)-9-Methyl-2-phenethyl-2-aza-bicyclo[3.3.1]non-5-yl)-phenol
CID 22977851
3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 155771774
Adl-08-0011
CID 9951118
(1R,5S)-(+)-5-(3-hydroxyphenyl)-9-methylene-2-phenethyl-2-azabicyclo[3.3.1]nonane
CID 44427434
3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 155771777
Quadazocine
CID 24847760
1-Cyclopentyl-5-(8-hydroxy-3,6,11-trimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-11-yl)pentan-3-one
CID 115077
2-(8-Hydroxy-6,11-dimethyl-1,2,5,6-tetrahydro-4H-2,6-methano-benzo[d]azocin-3-ylmethyl)-1-phenyl-cyclopropanecarboxylic acid methyl ester
CID 16052909
ethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate
CID 162649449
methyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate
CID 162654878
2-Benzyl-3-[(3R,4R)-4-(3-hydroxy-phenyl)-3,4-dimethyl-piperidin-1-yl]-propionic acid
CID 9976250

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid?
The IUPAC name of 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid (CID 162660937) is 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid?
The canonical SMILES for 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid is O=C(O)CC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1.
What is the InChIKey of 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid?
The InChIKey is MEGKTEZZDWMVHU-LSQMVHIFSA-N. The full InChI is InChI=1S/C25H31NO3/c27-21-9-4-8-20(18-21)25-14-5-10-23(22(25)11-12-24(28)29)26(17-15-25)16-13-19-6-2-1-3-7-19/h1-4,6-9,18,22-23,27H,5,10-17H2,(H,28,29)/t22-,23-,25-/m0/s1.
What are the key properties of 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid?
3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid has a molecular weight of 393.53 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid is sourced from PubChem (CID 162660937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).