ethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate

C27H31NO4 — CID 67740442

IUPACethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(COc2ccccc2)c1
InChIInChI=1S/C27H31NO4/c1-2-31-26(29)11-9-21-8-10-22(23(18-21)19-32-25-6-4-3-5-7-25)12-15-27(30)20-28-16-13-24(27)14-17-28/h3-8,10,18,24,30H,2,9,11,13-14,16-17,19-20H2,1H3
InChIKeyFIAPSHNDIJOMMT-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.57
Rot. Bonds7

About ethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate

ethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate (PubChem CID 67740442) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate
PubChem CID67740442
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Nameethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(COc2ccccc2)c1
InChIInChI=1S/C27H31NO4/c1-2-31-26(29)11-9-21-8-10-22(23(18-21)19-32-25-6-4-3-5-7-25)12-15-27(30)20-28-16-13-24(27)14-17-28/h3-8,10,18,24,30H,2,9,11,13-14,16-17,19-20H2,1H3
InChIKeyFIAPSHNDIJOMMT-UHFFFAOYSA-N
XLogP3.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate (CID 67740442) is ethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate is CCOC(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(COc2ccccc2)c1.
What is the InChIKey of ethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate?
The InChIKey is FIAPSHNDIJOMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-2-31-26(29)11-9-21-8-10-22(23(18-21)19-32-25-6-4-3-5-7-25)12-15-27(30)20-28-16-13-24(27)14-17-28/h3-8,10,18,24,30H,2,9,11,13-14,16-17,19-20H2,1H3.
What are the key properties of ethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate?
ethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate has a molecular weight of 433.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-(phenoxymethyl)phenyl]propanoate is sourced from PubChem (CID 67740442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).