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

C11H11NO3 — CID 102568581

IUPAC3-benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(Cc2ccccc2)=NO1
InChIInChI=1S/C11H11NO3/c13-11(14)10-7-9(12-15-10)6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,13,14)
InChIKeyFIAGCFBMENMADU-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.46
Rot. Bonds3

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

3-benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 102568581) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID102568581
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(Cc2ccccc2)=NO1
InChIInChI=1S/C11H11NO3/c13-11(14)10-7-9(12-15-10)6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,13,14)
InChIKeyFIAGCFBMENMADU-UHFFFAOYSA-N
XLogP1.46
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Zenuzolac
CID 10798271
2-(Hydroxyimino)-3-Phenylpropanoic Acid
CID 6416112
3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 2981857
(2e)-2-(Hydroxyimino)-3-Phenylpropanoic Acid
CID 6399465
3-(2-Fluoro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid
CID 649545
(2Z)-2-hydroxyimino-3-(4-methylphenyl)propanoic acid
CID 14900043
3-Phenyl-4,5-dihydroisoxazole-5-carboxylic acid
CID 555517
3-(3-Bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 2962252
2-Hydroxy-4-phenylbutyric acid
CID 193387
(R)-2-Hydroxy-4-phenylbutyric acid
CID 2759328
2-(Hydroxyimino)-3-(4-flurophenyl)propanoic acid
CID 127046270
(2Z)-2-hydroxyimino-3-(3-methylphenyl)propanoic acid
CID 127047493

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 102568581) is 3-benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid is O=C(O)C1CC(Cc2ccccc2)=NO1.
What is the InChIKey of 3-benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is FIAGCFBMENMADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c13-11(14)10-7-9(12-15-10)6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,13,14).
What are the key properties of 3-benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 205.21 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 102568581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).