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

C14H15NO3 — CID 115084172

IUPAC3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid
SMILESCc1ccc(Cc2nc(CCC(=O)O)co2)cc1
InChIInChI=1S/C14H15NO3/c1-10-2-4-11(5-3-10)8-13-15-12(9-18-13)6-7-14(16)17/h2-5,9H,6-8H2,1H3,(H,16,17)
InChIKeyFWIJCMUSKCCLFX-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.59
Rot. Bonds5

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

3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid (PubChem CID 115084172) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid
PubChem CID115084172
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid
SMILESCc1ccc(Cc2nc(CCC(=O)O)co2)cc1
InChIInChI=1S/C14H15NO3/c1-10-2-4-11(5-3-10)8-13-15-12(9-18-13)6-7-14(16)17/h2-5,9H,6-8H2,1H3,(H,16,17)
InChIKeyFWIJCMUSKCCLFX-UHFFFAOYSA-N
XLogP2.59
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115084165
3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115084171
3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propan-1-amine
CID 115084149
3-[2-[(2-methoxyphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115084021
3-(4-ethyl-1,3-oxazol-2-yl)propanoic acid
CID 82412935
3-[2-(3-hydroxypropyl)-1,3-oxazol-4-yl]propanoic acid
CID 115081944
1-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]propan-2-one
CID 115084076
2-[2-[(4-bromophenyl)methyl]-1,3-oxazol-4-yl]ethanol
CID 115084055
3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079130
2-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]ethanamine
CID 115084128
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
5-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyridine-2-carboxylic acid
CID 167565849

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid (CID 115084172) is 3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid is Cc1ccc(Cc2nc(CCC(=O)O)co2)cc1.
What is the InChIKey of 3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid?
The InChIKey is FWIJCMUSKCCLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10-2-4-11(5-3-10)8-13-15-12(9-18-13)6-7-14(16)17/h2-5,9H,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid?
3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]propanoic acid is sourced from PubChem (CID 115084172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).