3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid

C14H17NO3 — CID 115060897

IUPAC3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
SMILESCc1ccccc1CC1=NCC(CCC(=O)O)O1
InChIInChI=1S/C14H17NO3/c1-10-4-2-3-5-11(10)8-13-15-9-12(18-13)6-7-14(16)17/h2-5,12H,6-9H2,1H3,(H,16,17)
InChIKeyFFZFXCDAZVVATF-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.20
Rot. Bonds5

About 3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid

3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid (PubChem CID 115060897) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
PubChem CID115060897
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
SMILESCc1ccccc1CC1=NCC(CCC(=O)O)O1
InChIInChI=1S/C14H17NO3/c1-10-4-2-3-5-11(10)8-13-15-9-12(18-13)6-7-14(16)17/h2-5,12H,6-9H2,1H3,(H,16,17)
InChIKeyFFZFXCDAZVVATF-UHFFFAOYSA-N
XLogP2.20
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
CID 115061719
3-[5-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
CID 115061763
3-[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 136982319
2-(2-methylphenyl)acetic acid
CID 67440217
4-[4-[(2-methylphenyl)methyl]phenyl]butanoic acid
CID 138459303
3-[4-[(2-methylphenyl)methyl]-5-oxomorpholin-3-yl]propanoic acid
CID 115060609
4-[(2-methylphenyl)methyl]furan-2-carboxylic acid
CID 84723847
3-hydroxy-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
CID 123243289
3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid
CID 96610767
dichloromethane;2-(2-methylphenyl)acetic acid
CID 174962889
4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 94689747
2-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine
CID 115065571

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid (CID 115060897) is 3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid is Cc1ccccc1CC1=NCC(CCC(=O)O)O1.
What is the InChIKey of 3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is FFZFXCDAZVVATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-4-2-3-5-11(10)8-13-15-9-12(18-13)6-7-14(16)17/h2-5,12H,6-9H2,1H3,(H,16,17).
What are the key properties of 3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 115060897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).