methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate

C17H14F3NO4 — CID 7965434

IUPACmethyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C17H14F3NO4/c1-9(25-11-5-3-10(4-6-11)17(23)24-2)16(22)21-13-8-7-12(18)14(19)15(13)20/h3-9H,1-2H3,(H,21,22)/t9-/m0/s1
InChIKeySFKLCSZCNRGLOM-VIFPVBQESA-N
MW353.30 g/mol
LogP3.30
Rot. Bonds5

About methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate

methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate (PubChem CID 7965434) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate
PubChem CID7965434
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Namemethyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C17H14F3NO4/c1-9(25-11-5-3-10(4-6-11)17(23)24-2)16(22)21-13-8-7-12(18)14(19)15(13)20/h3-9H,1-2H3,(H,21,22)/t9-/m0/s1
InChIKeySFKLCSZCNRGLOM-VIFPVBQESA-N
XLogP3.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate with MolForge

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Related Compounds

1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
CID 7296578
(2S)-2-(4-benzoylphenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 7717807
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7234289
(2R)-2-(4-cyanophenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 7503342
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate
CID 46519596
methyl 4-[2-(4-fluorophenoxy)propanoylamino]benzoate
CID 2934711
methyl 4-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965358
methyl 4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoate
CID 17462373
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949869
methyl 4-[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965103
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-propoxybenzoate
CID 7211777

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate?
The IUPAC name of methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate (CID 7965434) is methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate?
The canonical SMILES for methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate is COC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate?
The InChIKey is SFKLCSZCNRGLOM-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14F3NO4/c1-9(25-11-5-3-10(4-6-11)17(23)24-2)16(22)21-13-8-7-12(18)14(19)15(13)20/h3-9H,1-2H3,(H,21,22)/t9-/m0/s1.
What are the key properties of methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate?
methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate has a molecular weight of 353.30 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate is sourced from PubChem (CID 7965434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).