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

C13H14FNO3 — CID 115060940

IUPAC3-[2-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCC1CN=C(Cc2ccc(F)cc2)O1
InChIInChI=1S/C13H14FNO3/c14-10-3-1-9(2-4-10)7-12-15-8-11(18-12)5-6-13(16)17/h1-4,11H,5-8H2,(H,16,17)
InChIKeyGYMDOUIZWGYFJC-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.03
Rot. Bonds5

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

3-[2-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid (PubChem CID 115060940) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
PubChem CID115060940
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name3-[2-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCC1CN=C(Cc2ccc(F)cc2)O1
InChIInChI=1S/C13H14FNO3/c14-10-3-1-9(2-4-10)7-12-15-8-11(18-12)5-6-13(16)17/h1-4,11H,5-8H2,(H,16,17)
InChIKeyGYMDOUIZWGYFJC-UHFFFAOYSA-N
XLogP2.03
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
CID 84688128
2-[5-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
CID 84688129
2-[5-(4-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
CID 84688130
3-[5-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
CID 84699921
3-[5-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
CID 84699922
3-[5-(4-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
CID 84699923
3-[4-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
CID 84699924
3-[4-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
CID 84699925
3-[4-(4-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
CID 84699926
3-[2-[3-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 115060694
3-[2-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 115060697
3-[2-[2-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 115060731

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid (CID 115060940) is 3-[2-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid is O=C(O)CCC1CN=C(Cc2ccc(F)cc2)O1.
What is the InChIKey of 3-[2-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is GYMDOUIZWGYFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-10-3-1-9(2-4-10)7-12-15-8-11(18-12)5-6-13(16)17/h1-4,11H,5-8H2,(H,16,17).
What are the key properties of 3-[2-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
3-[2-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 251.26 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 115060940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).