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

C10H15F2NO2 — CID 141191763

IUPACethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H]2CC[C@@H]1C(F)(F)C2
InChIInChI=1S/C10H15F2NO2/c1-2-15-9(14)8-7-4-3-6(13-8)5-10(7,11)12/h6-8,13H,2-5H2,1H3/t6-,7+,8+/m1/s1
InChIKeyNVDQYYVRHYEQAM-CSMHCCOUSA-N
MW219.23 g/mol
LogP1.33
Rot. Bonds2

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

ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 141191763) has the molecular formula C10H15F2NO2 and a molecular weight of 219.23 g/mol. Its IUPAC name is ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID141191763
Molecular FormulaC10H15F2NO2
Molecular Weight219.23 g/mol
Exact Mass219.11
IUPAC Nameethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H]2CC[C@@H]1C(F)(F)C2
InChIInChI=1S/C10H15F2NO2/c1-2-15-9(14)8-7-4-3-6(13-8)5-10(7,11)12/h6-8,13H,2-5H2,1H3/t6-,7+,8+/m1/s1
InChIKeyNVDQYYVRHYEQAM-CSMHCCOUSA-N
XLogP1.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1R,3S,4R)-3-amino-6,6-difluorobicyclo[2.2.2]octane-2-carboxylate
CID 166941466
ethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 154555213
ethyl (1R,2R,3R,4R)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate
CID 175855625
ethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate
CID 169029164
ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate
CID 150564120
ethyl 2,2-difluorocyclobutane-1-carboxylate
CID 130638255
ethyl 3,8-diazabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride
CID 171329342
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
ethyl 2-bromo-2-fluorocyclopropane-1-carboxylate
CID 22371314
ethyl 3,3-difluoropiperidine-4-carboxylate
CID 105446715
ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 153347708
diethyl (2S,3S)-pyrrolidine-2,3-dicarboxylate
CID 99768949

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate (CID 141191763) is ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate is CCOC(=O)[C@H]1N[C@@H]2CC[C@@H]1C(F)(F)C2.
What is the InChIKey of ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is NVDQYYVRHYEQAM-CSMHCCOUSA-N. The full InChI is InChI=1S/C10H15F2NO2/c1-2-15-9(14)8-7-4-3-6(13-8)5-10(7,11)12/h6-8,13H,2-5H2,1H3/t6-,7+,8+/m1/s1.
What are the key properties of ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate?
ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 219.23 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 141191763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).