dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C15H14F3NO7S — CID 168636175

IUPACdimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)COC1
InChIInChI=1S/C15H14F3NO7S/c1-24-13(20)11-7-26-8-19(12(11)14(21)25-2)9-3-5-10(6-4-9)27(22,23)15(16,17)18/h3-6H,7-8H2,1-2H3
InChIKeyXNPGOSQUEWOMNU-UHFFFAOYSA-N
MW409.34 g/mol
LogP1.37
Rot. Bonds4

About dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168636175) has the molecular formula C15H14F3NO7S and a molecular weight of 409.34 g/mol. Its IUPAC name is dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168636175
Molecular FormulaC15H14F3NO7S
Molecular Weight409.34 g/mol
Exact Mass409.04
IUPAC Namedimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)COC1
InChIInChI=1S/C15H14F3NO7S/c1-24-13(20)11-7-26-8-19(12(11)14(21)25-2)9-3-5-10(6-4-9)27(22,23)15(16,17)18/h3-6H,7-8H2,1-2H3
InChIKeyXNPGOSQUEWOMNU-UHFFFAOYSA-N
XLogP1.37
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168636175) is dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)COC1.
What is the InChIKey of dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is XNPGOSQUEWOMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO7S/c1-24-13(20)11-7-26-8-19(12(11)14(21)25-2)9-3-5-10(6-4-9)27(22,23)15(16,17)18/h3-6H,7-8H2,1-2H3.
What are the key properties of dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 409.34 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168636175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).