2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid

C13H11NO6 — CID 102953800

IUPAC2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid
SMILESCOC(c1ccccc1)c1nc(C(=O)O)c(C(=O)O)o1
InChIInChI=1S/C13H11NO6/c1-19-9(7-5-3-2-4-6-7)11-14-8(12(15)16)10(20-11)13(17)18/h2-6,9H,1H3,(H,15,16)(H,17,18)
InChIKeyQUZQGIDPENMSEJ-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.81
Rot. Bonds5

About 2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid

2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid (PubChem CID 102953800) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid
PubChem CID102953800
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid
SMILESCOC(c1ccccc1)c1nc(C(=O)O)c(C(=O)O)o1
InChIInChI=1S/C13H11NO6/c1-19-9(7-5-3-2-4-6-7)11-14-8(12(15)16)10(20-11)13(17)18/h2-6,9H,1H3,(H,15,16)(H,17,18)
InChIKeyQUZQGIDPENMSEJ-UHFFFAOYSA-N
XLogP1.81
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclopropyl-2-[methoxy(phenyl)methyl]-1,3-oxazole-5-carboxylic acid
CID 114374260
5-[methoxy(phenyl)methyl]furan-2-carboxylic acid
CID 13153963
2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 116744399
5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 62098909
[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-pyridazin-3-ylmethanone
CID 169414930
3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid
CID 164527252
[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 169418372
5-chloro-2-[methoxy(phenyl)methyl]-1,3-benzoxazol-6-amine
CID 115539639
(6-amino-3-pyridinyl)-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 171385718
[4-(hydroxymethyl)oxan-4-yl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170506982
1-[5-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 62098753
2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole
CID 125419332

Frequently Asked Questions

What is the IUPAC name of 2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid?
The IUPAC name of 2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid (CID 102953800) is 2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid?
The canonical SMILES for 2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid is COC(c1ccccc1)c1nc(C(=O)O)c(C(=O)O)o1.
What is the InChIKey of 2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid?
The InChIKey is QUZQGIDPENMSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c1-19-9(7-5-3-2-4-6-7)11-14-8(12(15)16)10(20-11)13(17)18/h2-6,9H,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid?
2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid has a molecular weight of 277.23 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid is sourced from PubChem (CID 102953800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).