ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate

C11H19NO2 — CID 151513288

IUPACethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CN2CCC1CC2
InChIInChI=1S/C11H19NO2/c1-2-14-11(13)7-10-8-12-5-3-9(10)4-6-12/h9-10H,2-8H2,1H3/t10-/m0/s1
InChIKeyPSXUTDAPCUAJER-JTQLQIEISA-N
MW197.28 g/mol
LogP1.28
Rot. Bonds3

About ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate

ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate (PubChem CID 151513288) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate
PubChem CID151513288
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CN2CCC1CC2
InChIInChI=1S/C11H19NO2/c1-2-14-11(13)7-10-8-12-5-3-9(10)4-6-12/h9-10H,2-8H2,1H3/t10-/m0/s1
InChIKeyPSXUTDAPCUAJER-JTQLQIEISA-N
XLogP1.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl ethyl carbonate;hydrochloride
CID 17141162
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
ethyl 2-[(1S,2S)-2-fluorocyclopropyl]acetate
CID 171935476
4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one
CID 83985982
ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate
CID 100980301
ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 1382306
ethyl 2-(1-iodopiperidin-4-yl)acetate
CID 122597467
tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-hydroxypiperidine-1-carboxylate
CID 156745703
ethyl 3-[5-(2-ethoxy-2-oxoethyl)-2-azabicyclo[2.2.2]octan-2-yl]propanoate
CID 117050417
bis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate
CID 161033238
ethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate
CID 138718030

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate (CID 151513288) is ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate is CCOC(=O)C[C@H]1CN2CCC1CC2.
What is the InChIKey of ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate?
The InChIKey is PSXUTDAPCUAJER-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-14-11(13)7-10-8-12-5-3-9(10)4-6-12/h9-10H,2-8H2,1H3/t10-/m0/s1.
What are the key properties of ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate?
ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate has a molecular weight of 197.28 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate is sourced from PubChem (CID 151513288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).