4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate

C18H16FNO5 — CID 7296570

IUPAC4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNO5/c1-11(16(21)20-15-9-7-14(19)8-10-15)25-18(23)13-5-3-12(4-6-13)17(22)24-2/h3-11H,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyXWRLSCNKGCDFGW-NSHDSACASA-N
MW345.33 g/mol
LogP2.80
Rot. Bonds5

About 4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 7296570) has the molecular formula C18H16FNO5 and a molecular weight of 345.33 g/mol. Its IUPAC name is 4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID7296570
Molecular FormulaC18H16FNO5
Molecular Weight345.33 g/mol
Exact Mass345.10
IUPAC Name4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNO5/c1-11(16(21)20-15-9-7-14(19)8-10-15)25-18(23)13-5-3-12(4-6-13)17(22)24-2/h3-11H,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyXWRLSCNKGCDFGW-NSHDSACASA-N
XLogP2.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838434
methyl 4-[2-(4-fluorophenoxy)propanoylamino]benzoate
CID 2934711
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744756
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-fluorobenzoate
CID 24686418
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985937
4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308126
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943877
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483604
methyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760
methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 44999647

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate (CID 7296570) is 4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is XWRLSCNKGCDFGW-NSHDSACASA-N. The full InChI is InChI=1S/C18H16FNO5/c1-11(16(21)20-15-9-7-14(19)8-10-15)25-18(23)13-5-3-12(4-6-13)17(22)24-2/h3-11H,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of 4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 345.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 7296570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).