tert-butyl 6,6-difluoro-2-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate

C10H15F2NO3 — CID 68992689

IUPACtert-butyl 6,6-difluoro-2-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1O)C2(F)F
InChIInChI=1S/C10H15F2NO3/c1-9(2,3)16-8(15)13-4-5-6(7(13)14)10(5,11)12/h5-7,14H,4H2,1-3H3
InChIKeyDKGARZWGRQGYOB-UHFFFAOYSA-N
MW235.23 g/mol
LogP1.44
Rot. Bonds

About tert-butyl 6,6-difluoro-2-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6,6-difluoro-2-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 68992689) has the molecular formula C10H15F2NO3 and a molecular weight of 235.23 g/mol. Its IUPAC name is tert-butyl 6,6-difluoro-2-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,6-difluoro-2-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID68992689
Molecular FormulaC10H15F2NO3
Molecular Weight235.23 g/mol
Exact Mass235.10
IUPAC Nametert-butyl 6,6-difluoro-2-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1O)C2(F)F
InChIInChI=1S/C10H15F2NO3/c1-9(2,3)16-8(15)13-4-5-6(7(13)14)10(5,11)12/h5-7,14H,4H2,1-3H3
InChIKeyDKGARZWGRQGYOB-UHFFFAOYSA-N
XLogP1.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,6-difluoro-2-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6,6-difluoro-2-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 68992689) is tert-butyl 6,6-difluoro-2-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6,6-difluoro-2-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6,6-difluoro-2-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C1O)C2(F)F.
What is the InChIKey of tert-butyl 6,6-difluoro-2-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is DKGARZWGRQGYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO3/c1-9(2,3)16-8(15)13-4-5-6(7(13)14)10(5,11)12/h5-7,14H,4H2,1-3H3.
What are the key properties of tert-butyl 6,6-difluoro-2-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6,6-difluoro-2-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 235.23 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,6-difluoro-2-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 68992689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).