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

C12H12FNO3 — CID 84699925

IUPAC3-[4-(3-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
SMILESO=C(O)CCC1=NC(c2cccc(F)c2)CO1
InChIInChI=1S/C12H12FNO3/c13-9-3-1-2-8(6-9)10-7-17-11(14-10)4-5-12(15)16/h1-3,6,10H,4-5,7H2,(H,15,16)
InChIKeyPBEYTEHKKYNZBK-UHFFFAOYSA-N
MW237.23 g/mol
LogP2.16
Rot. Bonds4

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

3-[4-(3-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid (PubChem CID 84699925) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
PubChem CID84699925
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name3-[4-(3-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
SMILESO=C(O)CCC1=NC(c2cccc(F)c2)CO1
InChIInChI=1S/C12H12FNO3/c13-9-3-1-2-8(6-9)10-7-17-11(14-10)4-5-12(15)16/h1-3,6,10H,4-5,7H2,(H,15,16)
InChIKeyPBEYTEHKKYNZBK-UHFFFAOYSA-N
XLogP2.16
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one
CID 134858529
(R)-3-Methyl-5-phenyl-5,6-dihydro-2H-1,4-oxazin-2-one
CID 11127054
(5S)-3-methyl-5-phenyl-5,6-dihydro-2H-1,4-oxazin-2-one
CID 57467834
2-[(4-Ethoxy-4-oxobutan-2-ylidene)amino]-2-phenylacetic acid
CID 103452
2-[4-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]ethyl acetate
CID 71003667
3-[4-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propan-1-ol
CID 71193891
3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one
CID 123593619
(4S)-4-(4-fluorophenyl)-2-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 135228222
(4S)-4-(4-fluorophenyl)-2-methyl-4,5-dihydro-1,3-oxazole
CID 135228225
4-(4-Fluorophenyl)-2-methyl-4,5-dihydro-1,3-oxazole
CID 135228270
4-(2-Fluorophenyl)-2-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 142401477
2-Ethyl-4-(2-fluorophenyl)-4,5-dihydro-1,3-oxazole
CID 142401480

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid?
The IUPAC name of 3-[4-(3-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid (CID 84699925) is 3-[4-(3-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid is O=C(O)CCC1=NC(c2cccc(F)c2)CO1.
What is the InChIKey of 3-[4-(3-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid?
The InChIKey is PBEYTEHKKYNZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-9-3-1-2-8(6-9)10-7-17-11(14-10)4-5-12(15)16/h1-3,6,10H,4-5,7H2,(H,15,16).
What are the key properties of 3-[4-(3-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid?
3-[4-(3-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 237.23 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 84699925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).