ethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate

C17H23NO3 — CID 117467663

IUPACethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(C2CN3CCC2CC3)cc1
InChIInChI=1S/C17H23NO3/c1-2-21-17(20)16(19)14-5-3-12(4-6-14)15-11-18-9-7-13(15)8-10-18/h3-6,13,15-16,19H,2,7-11H2,1H3
InChIKeyZXUYTKMBCXWAOK-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.09
Rot. Bonds4

About ethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate

ethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate (PubChem CID 117467663) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate
PubChem CID117467663
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(C2CN3CCC2CC3)cc1
InChIInChI=1S/C17H23NO3/c1-2-21-17(20)16(19)14-5-3-12(4-6-14)15-11-18-9-7-13(15)8-10-18/h3-6,13,15-16,19H,2,7-11H2,1H3
InChIKeyZXUYTKMBCXWAOK-UHFFFAOYSA-N
XLogP2.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid
CID 117438713
ethyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate
CID 117415045
3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one
CID 117399875
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
O-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine
CID 117336860
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate
CID 117420309
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
N-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine
CID 117336862
1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-N-methoxymethanamine
CID 117368538

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate (CID 117467663) is ethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate is CCOC(=O)C(O)c1ccc(C2CN3CCC2CC3)cc1.
What is the InChIKey of ethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate?
The InChIKey is ZXUYTKMBCXWAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-21-17(20)16(19)14-5-3-12(4-6-14)15-11-18-9-7-13(15)8-10-18/h3-6,13,15-16,19H,2,7-11H2,1H3.
What are the key properties of ethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate?
ethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate has a molecular weight of 289.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 117467663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).