4-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid

C12H13NO3 — CID 115062197

IUPAC4-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
SMILESCc1cccc(CC2COC(C(=O)O)=N2)c1
InChIInChI=1S/C12H13NO3/c1-8-3-2-4-9(5-8)6-10-7-16-11(13-10)12(14)15/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyDMLGJOAJBRTSMU-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.42
Rot. Bonds3

About 4-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid

4-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid (PubChem CID 115062197) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
PubChem CID115062197
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
SMILESCc1cccc(CC2COC(C(=O)O)=N2)c1
InChIInChI=1S/C12H13NO3/c1-8-3-2-4-9(5-8)6-10-7-16-11(13-10)12(14)15/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyDMLGJOAJBRTSMU-UHFFFAOYSA-N
XLogP1.42
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 4-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid (CID 115062197) is 4-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 4-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 4-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid is Cc1cccc(CC2COC(C(=O)O)=N2)c1.
What is the InChIKey of 4-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The InChIKey is DMLGJOAJBRTSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-3-2-4-9(5-8)6-10-7-16-11(13-10)12(14)15/h2-5,10H,6-7H2,1H3,(H,14,15).
What are the key properties of 4-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
4-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 115062197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).