3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C15H22F2O4 — CID 161243881

IUPAC3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OCC(C)(F)F
InChIInChI=1S/C15H22F2O4/c1-7-8(2)10-5-9(7)11(13(18)20-4)12(10)14(19)21-6-15(3,16)17/h7-12H,5-6H2,1-4H3
InChIKeyDWXIDLTXTHYNNV-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.51
Rot. Bonds4

About 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 161243881) has the molecular formula C15H22F2O4 and a molecular weight of 304.33 g/mol. Its IUPAC name is 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID161243881
Molecular FormulaC15H22F2O4
Molecular Weight304.33 g/mol
Exact Mass304.15
IUPAC Name3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OCC(C)(F)F
InChIInChI=1S/C15H22F2O4/c1-7-8(2)10-5-9(7)11(13(18)20-4)12(10)14(19)21-6-15(3,16)17/h7-12H,5-6H2,1-4H3
InChIKeyDWXIDLTXTHYNNV-UHFFFAOYSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Related Compounds

Ethyl bicyclo(2.2.1)heptane-2-carboxylate
CID 108540
Ethyl bicyclo[2.2.1]hept-2-ylacetate
CID 15312317
Dimethyl bicyclo(2.2.1)heptane-2,3-dicarboxylate
CID 288659
Ethyl 2,5-endomethylenecyclohexanecarboxylate
CID 21118411
rac-methyl (1R,2R,4S)-6-oxo-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 165941625
Norbornane-2,3-dicarboxylic acid bis-(2-ethyl-hexyl) ester
CID 69185309
ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
CID 23237320
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 20587144
[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
CID 20608157
[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
CID 20608178
Tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20743966
4-Ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid
CID 20751087

Frequently Asked Questions

What is the IUPAC name of 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 161243881) is 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)C1C2CC(C(C)C2C)C1C(=O)OCC(C)(F)F.
What is the InChIKey of 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is DWXIDLTXTHYNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O4/c1-7-8(2)10-5-9(7)11(13(18)20-4)12(10)14(19)21-6-15(3,16)17/h7-12H,5-6H2,1-4H3.
What are the key properties of 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 304.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 161243881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).