[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate

C17H16FNO4 — CID 8958727

IUPAC[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C17H16FNO4/c1-10-6-7-15(20)14(8-10)17(22)23-11(2)16(21)19-13-5-3-4-12(18)9-13/h3-9,11,20H,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyTVYIQVKMYMBQNG-NSHDSACASA-N
MW317.32 g/mol
LogP3.02
Rot. Bonds4

About [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate (PubChem CID 8958727) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
PubChem CID8958727
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C17H16FNO4/c1-10-6-7-15(20)14(8-10)17(22)23-11(2)16(21)19-13-5-3-4-12(18)9-13/h3-9,11,20H,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyTVYIQVKMYMBQNG-NSHDSACASA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958767
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505644
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837465
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508657
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16512111
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 18091777
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958740
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 8985601
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 55422046
N-(3-fluorophenyl)-2-(4-methylphenoxy)propanamide
CID 18076804

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate (CID 8958727) is [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate?
The InChIKey is TVYIQVKMYMBQNG-NSHDSACASA-N. The full InChI is InChI=1S/C17H16FNO4/c1-10-6-7-15(20)14(8-10)17(22)23-11(2)16(21)19-13-5-3-4-12(18)9-13/h3-9,11,20H,1-2H3,(H,19,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate?
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate has a molecular weight of 317.32 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 8958727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).