3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid

C15H14FNO8 — CID 168635588

IUPAC3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)cc(F)c2O)COC1
InChIInChI=1S/C15H14FNO8/c1-23-14(21)8-5-25-6-17(11(8)15(22)24-2)10-4-7(13(19)20)3-9(16)12(10)18/h3-4,18H,5-6H2,1-2H3,(H,19,20)
InChIKeyMUVAPBOFBRHOJF-UHFFFAOYSA-N
MW355.27 g/mol
LogP0.62
Rot. Bonds4

About 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid

3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid (PubChem CID 168635588) has the molecular formula C15H14FNO8 and a molecular weight of 355.27 g/mol. Its IUPAC name is 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid
PubChem CID168635588
Molecular FormulaC15H14FNO8
Molecular Weight355.27 g/mol
Exact Mass355.07
IUPAC Name3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)cc(F)c2O)COC1
InChIInChI=1S/C15H14FNO8/c1-23-14(21)8-5-25-6-17(11(8)15(22)24-2)10-4-7(13(19)20)3-9(16)12(10)18/h3-4,18H,5-6H2,1-2H3,(H,19,20)
InChIKeyMUVAPBOFBRHOJF-UHFFFAOYSA-N
XLogP0.62
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid?
The IUPAC name of 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid (CID 168635588) is 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid?
The canonical SMILES for 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)cc(F)c2O)COC1.
What is the InChIKey of 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid?
The InChIKey is MUVAPBOFBRHOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO8/c1-23-14(21)8-5-25-6-17(11(8)15(22)24-2)10-4-7(13(19)20)3-9(16)12(10)18/h3-4,18H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid?
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid has a molecular weight of 355.27 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid is sourced from PubChem (CID 168635588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).