[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate

C13H12F2N2O4 — CID 8728241

IUPAC[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)cc(F)c1)C(=O)N1CCNC1=O
InChIInChI=1S/C13H12F2N2O4/c1-7(11(18)17-3-2-16-13(17)20)21-12(19)8-4-9(14)6-10(15)5-8/h4-7H,2-3H2,1H3,(H,16,20)/t7-/m0/s1
InChIKeyLGWITZASDCHVEK-ZETCQYMHSA-N
MW298.25 g/mol
LogP1.06
Rot. Bonds3

About [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate

[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate (PubChem CID 8728241) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.25 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate
PubChem CID8728241
Molecular FormulaC13H12F2N2O4
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)cc(F)c1)C(=O)N1CCNC1=O
InChIInChI=1S/C13H12F2N2O4/c1-7(11(18)17-3-2-16-13(17)20)21-12(19)8-4-9(14)6-10(15)5-8/h4-7H,2-3H2,1H3,(H,16,20)/t7-/m0/s1
InChIKeyLGWITZASDCHVEK-ZETCQYMHSA-N
XLogP1.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 46617596
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-iodobenzoate
CID 18090807
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 18091292
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-iodobenzoate
CID 18090831
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(dimethylamino)benzoate
CID 18090949
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 18091727
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2,4,6-trimethylbenzoate
CID 18169660
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(trifluoromethylsulfanyl)benzoate
CID 17396800
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951879
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-pyrrol-1-ylbenzoate
CID 18092347
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951435
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 9059894

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate (CID 8728241) is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate is C[C@H](OC(=O)c1cc(F)cc(F)c1)C(=O)N1CCNC1=O.
What is the InChIKey of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate?
The InChIKey is LGWITZASDCHVEK-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c1-7(11(18)17-3-2-16-13(17)20)21-12(19)8-4-9(14)6-10(15)5-8/h4-7H,2-3H2,1H3,(H,16,20)/t7-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate?
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate has a molecular weight of 298.25 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3,5-difluorobenzoate is sourced from PubChem (CID 8728241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).