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

C12H12FNO3 — CID 115060848

IUPAC2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
SMILESO=C(O)CC1CN=C(Cc2cccc(F)c2)O1
InChIInChI=1S/C12H12FNO3/c13-9-3-1-2-8(4-9)5-11-14-7-10(17-11)6-12(15)16/h1-4,10H,5-7H2,(H,15,16)
InChIKeyMRRRELURUHAOAO-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.64
Rot. Bonds4

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

2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid (PubChem CID 115060848) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
PubChem CID115060848
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
SMILESO=C(O)CC1CN=C(Cc2cccc(F)c2)O1
InChIInChI=1S/C12H12FNO3/c13-9-3-1-2-8(4-9)5-11-14-7-10(17-11)6-12(15)16/h1-4,10H,5-7H2,(H,15,16)
InChIKeyMRRRELURUHAOAO-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

2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060840
2-[5-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine
CID 115061594
2-[4-[(3-fluorophenyl)methyl]-5-oxomorpholin-2-yl]acetic acid
CID 115060361
3-[5-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]propan-1-amine
CID 115061627
4-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 84724580
2-[4-[1-(3-fluorophenyl)propan-2-yl]morpholin-2-yl]acetic acid
CID 114834819
5-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 83641773
2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidine-5-carboxylic acid
CID 62746115
3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid
CID 55049064
2-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 29065718
N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55614121
1-[(3-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65194237

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid (CID 115060848) is 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid is O=C(O)CC1CN=C(Cc2cccc(F)c2)O1.
What is the InChIKey of 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The InChIKey is MRRRELURUHAOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-9-3-1-2-8(4-9)5-11-14-7-10(17-11)6-12(15)16/h1-4,10H,5-7H2,(H,15,16).
What are the key properties of 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
2-[2-[(3-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-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid is sourced from PubChem (CID 115060848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).