[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C15H14F3NO5 — CID 2649921

IUPAC[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESC[C@H](OC(=O)C1=COCCO1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO5/c1-9(24-14(21)12-8-22-6-7-23-12)13(20)19-11-4-2-10(3-5-11)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyMPDWNTZEJPDSKH-VIFPVBQESA-N
MW345.27 g/mol
LogP2.46
Rot. Bonds4

About [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2649921) has the molecular formula C15H14F3NO5 and a molecular weight of 345.27 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2649921
Molecular FormulaC15H14F3NO5
Molecular Weight345.27 g/mol
Exact Mass345.08
IUPAC Name[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESC[C@H](OC(=O)C1=COCCO1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO5/c1-9(24-14(21)12-8-22-6-7-23-12)13(20)19-11-4-2-10(3-5-11)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyMPDWNTZEJPDSKH-VIFPVBQESA-N
XLogP2.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate with MolForge

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2631249
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 42901224
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7376519
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825484
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825485
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395559
[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 22108903
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395546
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838434
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8937226
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] cyclopropanecarboxylate
CID 2511069

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2649921) is [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is C[C@H](OC(=O)C1=COCCO1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is MPDWNTZEJPDSKH-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14F3NO5/c1-9(24-14(21)12-8-22-6-7-23-12)13(20)19-11-4-2-10(3-5-11)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,19,20)/t9-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 345.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2649921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).