ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate

C16H27NO4 — CID 117050417

IUPACethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate
SMILESCCOC(=O)CCN1CC2CCC1CC2CC(=O)OCC
InChIInChI=1S/C16H27NO4/c1-3-20-15(18)7-8-17-11-12-5-6-14(17)9-13(12)10-16(19)21-4-2/h12-14H,3-11H2,1-2H3
InChIKeyQKCPGEBGTHMLQL-UHFFFAOYSA-N
MW297.39 g/mol
LogP1.99
Rot. Bonds7

About ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate

ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate (PubChem CID 117050417) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate
PubChem CID117050417
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nameethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate
SMILESCCOC(=O)CCN1CC2CCC1CC2CC(=O)OCC
InChIInChI=1S/C16H27NO4/c1-3-20-15(18)7-8-17-11-12-5-6-14(17)9-13(12)10-16(19)21-4-2/h12-14H,3-11H2,1-2H3
InChIKeyQKCPGEBGTHMLQL-UHFFFAOYSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[2-(2-aminoethyl)-6-azabicyclo[3.2.1]octan-6-yl]propanoate
CID 117050827
ethyl 2-(2-pyridin-4-yl-2-azabicyclo[2.2.2]octan-5-yl)acetate
CID 117050421
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
ethyl 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoate;hydrochloride
CID 134821003
ethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate
CID 124526616
ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate
CID 151513288
ethyl 1-(3-ethoxy-3-oxopropyl)-4-hydroxypyrrolidine-2-carboxylate
CID 118992889
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
CID 78989273
ethyl 3-[(4aS,8aS)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanoate
CID 124721470
ethyl 2-[(1S,2S)-2-fluorocyclopropyl]acetate
CID 171935476
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate
CID 100980301

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate?
The IUPAC name of ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate (CID 117050417) is ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate is CCOC(=O)CCN1CC2CCC1CC2CC(=O)OCC.
What is the InChIKey of ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate?
The InChIKey is QKCPGEBGTHMLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-3-20-15(18)7-8-17-11-12-5-6-14(17)9-13(12)10-16(19)21-4-2/h12-14H,3-11H2,1-2H3.
What are the key properties of ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate?
ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate has a molecular weight of 297.39 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate is sourced from PubChem (CID 117050417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).