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

C17H19NO7 — CID 168631759

IUPAC2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)cc(C)cc2C(=O)O)COC1
InChIInChI=1S/C17H19NO7/c1-9-5-10(2)13(11(6-9)15(19)20)18-8-25-7-12(16(21)23-3)14(18)17(22)24-4/h5-6H,7-8H2,1-4H3,(H,19,20)
InChIKeyUVWIGLJHWLRPRA-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.40
Rot. Bonds4

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

2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid (PubChem CID 168631759) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid
PubChem CID168631759
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)cc(C)cc2C(=O)O)COC1
InChIInChI=1S/C17H19NO7/c1-9-5-10(2)13(11(6-9)15(19)20)18-8-25-7-12(16(21)23-3)14(18)17(22)24-4/h5-6H,7-8H2,1-4H3,(H,19,20)
InChIKeyUVWIGLJHWLRPRA-UHFFFAOYSA-N
XLogP1.40
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631760
dimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635539
dimethyl 3-(3-acetamido-2,4,6-trimethylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633977
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromobenzoic acid
CID 168601343
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid
CID 168635629
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid
CID 168636207
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-bromobenzoic acid
CID 168636087
dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635000
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid
CID 168631416
2-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-6,8-dimethylquinoline-4-carboxylic acid
CID 168634511
dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635793

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid?
The IUPAC name of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid (CID 168631759) is 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2c(C)cc(C)cc2C(=O)O)COC1.
What is the InChIKey of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid?
The InChIKey is UVWIGLJHWLRPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7/c1-9-5-10(2)13(11(6-9)15(19)20)18-8-25-7-12(16(21)23-3)14(18)17(22)24-4/h5-6H,7-8H2,1-4H3,(H,19,20).
What are the key properties of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid?
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid has a molecular weight of 349.34 g/mol, XLogP of 1.40, 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]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 168631759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).