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

C12H12FNO3 — CID 115060891

IUPAC2-[2-[(2-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
SMILESO=C(O)CC1CN=C(Cc2ccccc2F)O1
InChIInChI=1S/C12H12FNO3/c13-10-4-2-1-3-8(10)5-11-14-7-9(17-11)6-12(15)16/h1-4,9H,5-7H2,(H,15,16)
InChIKeyPPILWRNHFCKNPA-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.64
Rot. Bonds4

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

2-[2-[(2-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid (PubChem CID 115060891) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 2-[2-[(2-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
PubChem CID115060891
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name2-[2-[(2-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
SMILESO=C(O)CC1CN=C(Cc2ccccc2F)O1
InChIInChI=1S/C12H12FNO3/c13-10-4-2-1-3-8(10)5-11-14-7-9(17-11)6-12(15)16/h1-4,9H,5-7H2,(H,15,16)
InChIKeyPPILWRNHFCKNPA-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (4S,5R)-5-methyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 102464820
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
2-[4-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
CID 84688131
2-[4-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
CID 84688132
2-[4-(4-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
CID 84688133
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid (CID 115060891) is 2-[2-[(2-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid is O=C(O)CC1CN=C(Cc2ccccc2F)O1.
What is the InChIKey of 2-[2-[(2-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The InChIKey is PPILWRNHFCKNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-10-4-2-1-3-8(10)5-11-14-7-9(17-11)6-12(15)16/h1-4,9H,5-7H2,(H,15,16).
What are the key properties of 2-[2-[(2-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
2-[2-[(2-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid has a molecular weight of 237.23 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid is sourced from PubChem (CID 115060891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).