tert-butyl 6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

C12H17F2NO3 — CID 154676797

IUPACtert-butyl 6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(=O)CC1C(F)(F)C2
InChIInChI=1S/C12H17F2NO3/c1-11(2,3)18-10(17)15-7-4-8(16)5-9(15)12(13,14)6-7/h7,9H,4-6H2,1-3H3
InChIKeyYOYWJFSSKZJENL-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.36
Rot. Bonds

About tert-butyl 6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154676797) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is tert-butyl 6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154676797
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Nametert-butyl 6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(=O)CC1C(F)(F)C2
InChIInChI=1S/C12H17F2NO3/c1-11(2,3)18-10(17)15-7-4-8(16)5-9(15)12(13,14)6-7/h7,9H,4-6H2,1-3H3
InChIKeyYOYWJFSSKZJENL-UHFFFAOYSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154676797) is tert-butyl 6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CC(=O)CC1C(F)(F)C2.
What is the InChIKey of tert-butyl 6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YOYWJFSSKZJENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-11(2,3)18-10(17)15-7-4-8(16)5-9(15)12(13,14)6-7/h7,9H,4-6H2,1-3H3.
What are the key properties of tert-butyl 6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 261.27 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,6-difluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154676797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).