2-O-tert-butyl 3-O-methyl (3R,4S,6R)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C13H20FNO4 — CID 90328121

IUPAC2-O-tert-butyl 3-O-methyl (3R,4S,6R)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC([C@H](F)C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20FNO4/c1-13(2,3)19-12(17)15-9-6-7(5-8(9)14)10(15)11(16)18-4/h7-10H,5-6H2,1-4H3/t7-,8-,9?,10-/m1/s1
InChIKeyPHZRJIHRLHSGJS-XKSJUCENSA-N
MW273.30 g/mol
LogP1.90
Rot. Bonds1

About 2-O-tert-butyl 3-O-methyl (3R,4S,6R)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl (3R,4S,6R)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 90328121) has the molecular formula C13H20FNO4 and a molecular weight of 273.30 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl (3R,4S,6R)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl (3R,4S,6R)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID90328121
Molecular FormulaC13H20FNO4
Molecular Weight273.30 g/mol
Exact Mass273.14
IUPAC Name2-O-tert-butyl 3-O-methyl (3R,4S,6R)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC([C@H](F)C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20FNO4/c1-13(2,3)19-12(17)15-9-6-7(5-8(9)14)10(15)11(16)18-4/h7-10H,5-6H2,1-4H3/t7-,8-,9?,10-/m1/s1
InChIKeyPHZRJIHRLHSGJS-XKSJUCENSA-N
XLogP1.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl (3R,4S,6R)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl (3R,4S,6R)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 90328121) is 2-O-tert-butyl 3-O-methyl (3R,4S,6R)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl (3R,4S,6R)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl (3R,4S,6R)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)[C@H]1[C@H]2CC([C@H](F)C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl (3R,4S,6R)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is PHZRJIHRLHSGJS-XKSJUCENSA-N. The full InChI is InChI=1S/C13H20FNO4/c1-13(2,3)19-12(17)15-9-6-7(5-8(9)14)10(15)11(16)18-4/h7-10H,5-6H2,1-4H3/t7-,8-,9?,10-/m1/s1.
What are the key properties of 2-O-tert-butyl 3-O-methyl (3R,4S,6R)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl (3R,4S,6R)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 273.30 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl (3R,4S,6R)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 90328121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).