ethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate

C11H17F2NO2 — CID 169029164

IUPACethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2CC[C@@H]([C@@H]1N)C(F)(F)C2
InChIInChI=1S/C11H17F2NO2/c1-2-16-10(15)8-6-3-4-7(9(8)14)11(12,13)5-6/h6-9H,2-5,14H2,1H3/t6-,7-,8-,9-/m0/s1
InChIKeyNCZDTJIENYNSOZ-JBDRJPRFSA-N
MW233.26 g/mol
LogP1.56
Rot. Bonds2

About ethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate

ethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate (PubChem CID 169029164) has the molecular formula C11H17F2NO2 and a molecular weight of 233.26 g/mol. Its IUPAC name is ethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate
PubChem CID169029164
Molecular FormulaC11H17F2NO2
Molecular Weight233.26 g/mol
Exact Mass233.12
IUPAC Nameethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2CC[C@@H]([C@@H]1N)C(F)(F)C2
InChIInChI=1S/C11H17F2NO2/c1-2-16-10(15)8-6-3-4-7(9(8)14)11(12,13)5-6/h6-9H,2-5,14H2,1H3/t6-,7-,8-,9-/m0/s1
InChIKeyNCZDTJIENYNSOZ-JBDRJPRFSA-N
XLogP1.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

ethyl (1R,2R,3R,4R)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate
CID 175855625
ethyl (1R,3S,4R)-3-amino-6,6-difluorobicyclo[2.2.2]octane-2-carboxylate
CID 166941466
ethyl 3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 122519866
ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 131632299
ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 154706269
ethyl (1R,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 98135731
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 141191763
ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate
CID 146555568
ethyl 8-aminobicyclo[3.2.1]octane-3-carboxylate
CID 69301071

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate (CID 169029164) is ethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@H]1[C@H]2CC[C@@H]([C@@H]1N)C(F)(F)C2.
What is the InChIKey of ethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is NCZDTJIENYNSOZ-JBDRJPRFSA-N. The full InChI is InChI=1S/C11H17F2NO2/c1-2-16-10(15)8-6-3-4-7(9(8)14)11(12,13)5-6/h6-9H,2-5,14H2,1H3/t6-,7-,8-,9-/m0/s1.
What are the key properties of ethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate?
ethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 233.26 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 169029164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).