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

C27H35NO3 — CID 162649449

IUPACethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate
SMILESCCOC(=O)CC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIInChI=1S/C27H35NO3/c1-2-31-26(30)14-13-24-25-12-7-16-27(24,22-10-6-11-23(29)20-22)17-19-28(25)18-15-21-8-4-3-5-9-21/h3-6,8-11,20,24-25,29H,2,7,12-19H2,1H3/t24-,25-,27-/m0/s1
InChIKeyXHAHHMALYFEUTK-KLJDGLGGSA-N
MW421.58 g/mol
LogP5.09
Rot. Bonds8

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

ethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate (PubChem CID 162649449) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is ethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate
PubChem CID162649449
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Nameethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate
SMILESCCOC(=O)CC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIInChI=1S/C27H35NO3/c1-2-31-26(30)14-13-24-25-12-7-16-27(24,22-10-6-11-23(29)20-22)17-19-28(25)18-15-21-8-4-3-5-9-21/h3-6,8-11,20,24-25,29H,2,7,12-19H2,1H3/t24-,25-,27-/m0/s1
InChIKeyXHAHHMALYFEUTK-KLJDGLGGSA-N
XLogP5.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate?
The IUPAC name of ethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate (CID 162649449) is ethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate.
What is the SMILES notation for ethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate?
The canonical SMILES for ethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate is CCOC(=O)CC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1.
What is the InChIKey of ethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate?
The InChIKey is XHAHHMALYFEUTK-KLJDGLGGSA-N. The full InChI is InChI=1S/C27H35NO3/c1-2-31-26(30)14-13-24-25-12-7-16-27(24,22-10-6-11-23(29)20-22)17-19-28(25)18-15-21-8-4-3-5-9-21/h3-6,8-11,20,24-25,29H,2,7,12-19H2,1H3/t24-,25-,27-/m0/s1.
What are the key properties of ethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate?
ethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate has a molecular weight of 421.58 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate is sourced from PubChem (CID 162649449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).