3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C12H17F2NO4 — CID 15479788

IUPAC3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(F)F
InChIInChI=1S/C12H17F2NO4/c1-11(2,3)19-10(17)15-5-6-7(12(6,13)14)8(15)9(16)18-4/h6-8H,5H2,1-4H3/t6-,7-,8-/m0/s1
InChIKeyIDIKKGHFJRMRHD-FXQIFTODSA-N
MW277.27 g/mol
LogP1.66
Rot. Bonds1

About 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 15479788) has the molecular formula C12H17F2NO4 and a molecular weight of 277.27 g/mol. Its IUPAC name is 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
PubChem CID15479788
Molecular FormulaC12H17F2NO4
Molecular Weight277.27 g/mol
Exact Mass277.11
IUPAC Name3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(F)F
InChIInChI=1S/C12H17F2NO4/c1-11(2,3)19-10(17)15-5-6-7(12(6,13)14)8(15)9(16)18-4/h6-8H,5H2,1-4H3/t6-,7-,8-/m0/s1
InChIKeyIDIKKGHFJRMRHD-FXQIFTODSA-N
XLogP1.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 15479788) is 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(F)F.
What is the InChIKey of 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The InChIKey is IDIKKGHFJRMRHD-FXQIFTODSA-N. The full InChI is InChI=1S/C12H17F2NO4/c1-11(2,3)19-10(17)15-5-6-7(12(6,13)14)8(15)9(16)18-4/h6-8H,5H2,1-4H3/t6-,7-,8-/m0/s1.
What are the key properties of 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 277.27 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 15479788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).