tert-butyl 7,7-difluoro-2-azabicyclo[4.1.0]heptane-2-carboxylate

C11H17F2NO2 — CID 86775146

IUPACtert-butyl 7,7-difluoro-2-azabicyclo[4.1.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2C1C2(F)F
InChIInChI=1S/C11H17F2NO2/c1-10(2,3)16-9(15)14-6-4-5-7-8(14)11(7,12)13/h7-8H,4-6H2,1-3H3
InChIKeyHDWQLYOAWXSNNF-UHFFFAOYSA-N
MW233.26 g/mol
LogP2.65
Rot. Bonds

About tert-butyl 7,7-difluoro-2-azabicyclo[4.1.0]heptane-2-carboxylate

tert-butyl 7,7-difluoro-2-azabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 86775146) has the molecular formula C11H17F2NO2 and a molecular weight of 233.26 g/mol. Its IUPAC name is tert-butyl 7,7-difluoro-2-azabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7,7-difluoro-2-azabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID86775146
Molecular FormulaC11H17F2NO2
Molecular Weight233.26 g/mol
Exact Mass233.12
IUPAC Nametert-butyl 7,7-difluoro-2-azabicyclo[4.1.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2C1C2(F)F
InChIInChI=1S/C11H17F2NO2/c1-10(2,3)16-9(15)14-6-4-5-7-8(14)11(7,12)13/h7-8H,4-6H2,1-3H3
InChIKeyHDWQLYOAWXSNNF-UHFFFAOYSA-N
XLogP2.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7,7-difluoro-2-azabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl 7,7-difluoro-2-azabicyclo[4.1.0]heptane-2-carboxylate (CID 86775146) is tert-butyl 7,7-difluoro-2-azabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 7,7-difluoro-2-azabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 7,7-difluoro-2-azabicyclo[4.1.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CCCC2C1C2(F)F.
What is the InChIKey of tert-butyl 7,7-difluoro-2-azabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is HDWQLYOAWXSNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO2/c1-10(2,3)16-9(15)14-6-4-5-7-8(14)11(7,12)13/h7-8H,4-6H2,1-3H3.
What are the key properties of tert-butyl 7,7-difluoro-2-azabicyclo[4.1.0]heptane-2-carboxylate?
tert-butyl 7,7-difluoro-2-azabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 233.26 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7,7-difluoro-2-azabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 86775146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).