dimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C15H16FNO7S — CID 168632163

IUPACdimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(S(C)(=O)=O)ccc2F)COC1
InChIInChI=1S/C15H16FNO7S/c1-22-14(18)10-7-24-8-17(13(10)15(19)23-2)12-6-9(25(3,20)21)4-5-11(12)16/h4-6H,7-8H2,1-3H3
InChIKeyVMLZDJOPYLGXHV-UHFFFAOYSA-N
MW373.36 g/mol
LogP0.62
Rot. Bonds4

About dimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632163) has the molecular formula C15H16FNO7S and a molecular weight of 373.36 g/mol. Its IUPAC name is dimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632163
Molecular FormulaC15H16FNO7S
Molecular Weight373.36 g/mol
Exact Mass373.06
IUPAC Namedimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(S(C)(=O)=O)ccc2F)COC1
InChIInChI=1S/C15H16FNO7S/c1-22-14(18)10-7-24-8-17(13(10)15(19)23-2)12-6-9(25(3,20)21)4-5-11(12)16/h4-6H,7-8H2,1-3H3
InChIKeyVMLZDJOPYLGXHV-UHFFFAOYSA-N
XLogP0.62
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632163) is dimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(S(C)(=O)=O)ccc2F)COC1.
What is the InChIKey of dimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is VMLZDJOPYLGXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO7S/c1-22-14(18)10-7-24-8-17(13(10)15(19)23-2)12-6-9(25(3,20)21)4-5-11(12)16/h4-6H,7-8H2,1-3H3.
What are the key properties of dimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 373.36 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).