dimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate

C13H20FNO4 — CID 20715384

IUPACdimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCNC1(C(=O)OC)CC(C)(C)C2C1C2(F)C(=O)OC
InChIInChI=1S/C13H20FNO4/c1-11(2)6-12(15-3,9(16)18-4)8-7(11)13(8,14)10(17)19-5/h7-8,15H,6H2,1-5H3
InChIKeyQWMCZWBPJDVPFE-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.67
Rot. Bonds3

About dimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate

dimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 20715384) has the molecular formula C13H20FNO4 and a molecular weight of 273.30 g/mol. Its IUPAC name is dimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID20715384
Molecular FormulaC13H20FNO4
Molecular Weight273.30 g/mol
Exact Mass273.14
IUPAC Namedimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCNC1(C(=O)OC)CC(C)(C)C2C1C2(F)C(=O)OC
InChIInChI=1S/C13H20FNO4/c1-11(2)6-12(15-3,9(16)18-4)8-7(11)13(8,14)10(17)19-5/h7-8,15H,6H2,1-5H3
InChIKeyQWMCZWBPJDVPFE-UHFFFAOYSA-N
XLogP0.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of dimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 20715384) is dimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for dimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate is CNC1(C(=O)OC)CC(C)(C)C2C1C2(F)C(=O)OC.
What is the InChIKey of dimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is QWMCZWBPJDVPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO4/c1-11(2)6-12(15-3,9(16)18-4)8-7(11)13(8,14)10(17)19-5/h7-8,15H,6H2,1-5H3.
What are the key properties of dimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate?
dimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 273.30 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 20715384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).