[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate

C17H14FNO4 — CID 7669485

IUPAC[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(C=O)cc1)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H14FNO4/c1-11(16(21)19-15-5-3-2-4-14(15)18)23-17(22)13-8-6-12(10-20)7-9-13/h2-11H,1H3,(H,19,21)/t11-/m1/s1
InChIKeyQCQYCMHWSAYWRM-LLVKDONJSA-N
MW315.30 g/mol
LogP2.82
Rot. Bonds5

About [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate (PubChem CID 7669485) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate
PubChem CID7669485
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(C=O)cc1)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H14FNO4/c1-11(16(21)19-15-5-3-2-4-14(15)18)23-17(22)13-8-6-12(10-20)7-9-13/h2-11H,1H3,(H,19,21)/t11-/m1/s1
InChIKeyQCQYCMHWSAYWRM-LLVKDONJSA-N
XLogP2.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate
CID 7966512
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606399
[1-(2-fluoroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23831746
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7796422
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966531
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 46790194
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 2380101
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580103
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518669
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42987263
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 46611141

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate?
The IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate (CID 7669485) is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate.
What is the SMILES notation for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate?
The canonical SMILES for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate is C[C@@H](OC(=O)c1ccc(C=O)cc1)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate?
The InChIKey is QCQYCMHWSAYWRM-LLVKDONJSA-N. The full InChI is InChI=1S/C17H14FNO4/c1-11(16(21)19-15-5-3-2-4-14(15)18)23-17(22)13-8-6-12(10-20)7-9-13/h2-11H,1H3,(H,19,21)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate?
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate has a molecular weight of 315.30 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate is sourced from PubChem (CID 7669485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).