4-benzyl-3-oxo-1,2-oxazole-5-carboxylic acid

C11H9NO4 — CID 105473498

IUPAC4-benzyl-3-oxo-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1o[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C11H9NO4/c13-10-8(9(11(14)15)16-12-10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)(H,14,15)
InChIKeyBWGZOYJYIIMOPP-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.26
Rot. Bonds3

About 4-benzyl-3-oxo-1,2-oxazole-5-carboxylic acid

4-benzyl-3-oxo-1,2-oxazole-5-carboxylic acid (PubChem CID 105473498) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 4-benzyl-3-oxo-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-3-oxo-1,2-oxazole-5-carboxylic acid
PubChem CID105473498
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name4-benzyl-3-oxo-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1o[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C11H9NO4/c13-10-8(9(11(14)15)16-12-10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)(H,14,15)
InChIKeyBWGZOYJYIIMOPP-UHFFFAOYSA-N
XLogP1.26
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-3-phenyl-2H-1,2-oxazol-5-one
CID 13199480
5-benzyl-6-oxo-1H-pyridine-2-carboxylic acid
CID 69044636
ethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate
CID 134908802
2-benzyl-3,4-dihydroxybenzoic acid
CID 22593474
5-benzyl-1,2-oxazol-3-one
CID 13352927
3-benzylbenzene-1,2,4-tricarboxylic acid
CID 175791914
2-benzyl-3,4,5,6-tetrahydroxybenzoic acid
CID 169224256
5-methyl-4-(naphthalen-2-ylmethyl)-1,2-oxazol-3-one
CID 10243322
3-acetamido-2-benzyl-4-hydroxybenzoic acid
CID 146409348
4-ethyl-5-phenyl-1,2-oxazol-3-one
CID 13454114
4-benzyl-5-oxo-6H-1,6-naphthyridine-3-carboxylic acid
CID 176885420
4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde
CID 154688957

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-oxo-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 4-benzyl-3-oxo-1,2-oxazole-5-carboxylic acid (CID 105473498) is 4-benzyl-3-oxo-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-benzyl-3-oxo-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 4-benzyl-3-oxo-1,2-oxazole-5-carboxylic acid is O=C(O)c1o[nH]c(=O)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-oxo-1,2-oxazole-5-carboxylic acid?
The InChIKey is BWGZOYJYIIMOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-10-8(9(11(14)15)16-12-10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)(H,14,15).
What are the key properties of 4-benzyl-3-oxo-1,2-oxazole-5-carboxylic acid?
4-benzyl-3-oxo-1,2-oxazole-5-carboxylic acid has a molecular weight of 219.20 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-oxo-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 105473498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).