[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate

C17H13FN2O4 — CID 23916024

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate
SMILESCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H13FN2O4/c1-10(16(21)20-13-7-3-2-6-12(13)18)24-17(22)11-5-4-8-14-15(11)19-9-23-14/h2-10H,1H3,(H,20,21)
InChIKeySIMXAFLDLKVZMY-UHFFFAOYSA-N
MW328.30 g/mol
LogP3.15
Rot. Bonds4

About [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate (PubChem CID 23916024) has the molecular formula C17H13FN2O4 and a molecular weight of 328.30 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate
PubChem CID23916024
Molecular FormulaC17H13FN2O4
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate
SMILESCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H13FN2O4/c1-10(16(21)20-13-7-3-2-6-12(13)18)24-17(22)11-5-4-8-14-15(11)19-9-23-14/h2-10H,1H3,(H,20,21)
InChIKeySIMXAFLDLKVZMY-UHFFFAOYSA-N
XLogP3.15
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23744818
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572120
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572118
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926992
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477385
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786327
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864190
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762534
[1-(2-fluoroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23831746
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292203
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23972279

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate (CID 23916024) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate is CC(OC(=O)c1cccc2ocnc12)C(=O)Nc1ccccc1F.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate?
The InChIKey is SIMXAFLDLKVZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4/c1-10(16(21)20-13-7-3-2-6-12(13)18)24-17(22)11-5-4-8-14-15(11)19-9-23-14/h2-10H,1H3,(H,20,21).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate has a molecular weight of 328.30 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 23916024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).