(1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate

C11H11F2NO4 — CID 18076582

IUPAC(1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate
SMILESCC(OC(=O)c1ccc(OC(F)F)cc1)C(N)=O
InChIInChI=1S/C11H11F2NO4/c1-6(9(14)15)17-10(16)7-2-4-8(5-3-7)18-11(12)13/h2-6,11H,1H3,(H2,14,15)
InChIKeyZSIUZRBGQCKWMY-UHFFFAOYSA-N
MW259.21 g/mol
LogP1.32
Rot. Bonds5

About (1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate

(1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate (PubChem CID 18076582) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate
PubChem CID18076582
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name(1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate
SMILESCC(OC(=O)c1ccc(OC(F)F)cc1)C(N)=O
InChIInChI=1S/C11H11F2NO4/c1-6(9(14)15)17-10(16)7-2-4-8(5-3-7)18-11(12)13/h2-6,11H,1H3,(H2,14,15)
InChIKeyZSIUZRBGQCKWMY-UHFFFAOYSA-N
XLogP1.32
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 2612532
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 4876666
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 7290980
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585400
[(2R)-1-amino-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133591
[1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 18274566
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7234289
(1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate
CID 47006811
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 18091292
propan-2-yl 4-[2-[4-(difluoromethoxy)phenyl]-2-oxoethoxy]benzoate
CID 55664888
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7290998

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate (CID 18076582) is (1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate is CC(OC(=O)c1ccc(OC(F)F)cc1)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate?
The InChIKey is ZSIUZRBGQCKWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c1-6(9(14)15)17-10(16)7-2-4-8(5-3-7)18-11(12)13/h2-6,11H,1H3,(H2,14,15).
What are the key properties of (1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate?
(1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate has a molecular weight of 259.21 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 18076582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).