ethyl 9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate

C11H17F2NO2 — CID 71306032

IUPACethyl 9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(CNC1)C2(F)F
InChIInChI=1S/C11H17F2NO2/c1-2-16-9(15)10-5-3-4-8(6-14-7-10)11(10,12)13/h8,14H,2-7H2,1H3
InChIKeyIQIKSEJHRYZJHI-UHFFFAOYSA-N
MW233.26 g/mol
LogP1.57
Rot. Bonds2

About ethyl 9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate

ethyl 9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 71306032) has the molecular formula C11H17F2NO2 and a molecular weight of 233.26 g/mol. Its IUPAC name is ethyl 9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl 9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID71306032
Molecular FormulaC11H17F2NO2
Molecular Weight233.26 g/mol
Exact Mass233.12
IUPAC Nameethyl 9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(CNC1)C2(F)F
InChIInChI=1S/C11H17F2NO2/c1-2-16-9(15)10-5-3-4-8(6-14-7-10)11(10,12)13/h8,14H,2-7H2,1H3
InChIKeyIQIKSEJHRYZJHI-UHFFFAOYSA-N
XLogP1.57
TPSA38.33 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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl 9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 71306032) is ethyl 9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl 9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl 9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate is CCOC(=O)C12CCCC(CNC1)C2(F)F.
What is the InChIKey of ethyl 9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is IQIKSEJHRYZJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO2/c1-2-16-9(15)10-5-3-4-8(6-14-7-10)11(10,12)13/h8,14H,2-7H2,1H3.
What are the key properties of ethyl 9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate?
ethyl 9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 233.26 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 71306032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).