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

C11H17F2NO2 — CID 175855625

IUPACethyl (1R,2R,3R,4R)-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+/m1/s1
InChIKeyNCZDTJIENYNSOZ-BGZDPUMWSA-N
MW233.26 g/mol
LogP1.56
Rot. Bonds2

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

ethyl (1R,2R,3R,4R)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175855625) has the molecular formula C11H17F2NO2 and a molecular weight of 233.26 g/mol. Its IUPAC name is ethyl (1R,2R,3R,4R)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R,4R)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate
PubChem CID175855625
Molecular FormulaC11H17F2NO2
Molecular Weight233.26 g/mol
Exact Mass233.12
IUPAC Nameethyl (1R,2R,3R,4R)-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+/m1/s1
InChIKeyNCZDTJIENYNSOZ-BGZDPUMWSA-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 (1R,2R,3R,4R)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R,4R)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,3R,4R)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate (CID 175855625) is ethyl (1R,2R,3R,4R)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R,4R)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R,4R)-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 (1R,2R,3R,4R)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is NCZDTJIENYNSOZ-BGZDPUMWSA-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+/m1/s1.
What are the key properties of ethyl (1R,2R,3R,4R)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate?
ethyl (1R,2R,3R,4R)-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 (1R,2R,3R,4R)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175855625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).