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

C15H15NO7 — CID 168601308

IUPAC2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)O)COC1
InChIInChI=1S/C15H15NO7/c1-21-14(19)10-7-23-8-16(12(10)15(20)22-2)11-6-4-3-5-9(11)13(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyJJXONLDUVDGVOX-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.78
Rot. Bonds4

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

2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid (PubChem CID 168601308) has the molecular formula C15H15NO7 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
PubChem CID168601308
Molecular FormulaC15H15NO7
Molecular Weight321.29 g/mol
Exact Mass321.08
IUPAC Name2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)O)COC1
InChIInChI=1S/C15H15NO7/c1-21-14(19)10-7-23-8-16(12(10)15(20)22-2)11-6-4-3-5-9(11)13(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyJJXONLDUVDGVOX-UHFFFAOYSA-N
XLogP0.78
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid?
The IUPAC name of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid (CID 168601308) is 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid.
What is the SMILES notation for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid?
The canonical SMILES for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)O)COC1.
What is the InChIKey of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid?
The InChIKey is JJXONLDUVDGVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO7/c1-21-14(19)10-7-23-8-16(12(10)15(20)22-2)11-6-4-3-5-9(11)13(17)18/h3-6H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid?
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid has a molecular weight of 321.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid is sourced from PubChem (CID 168601308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).