[1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate

C11H11FN2O4 — CID 16540114

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1)C(=O)NC(N)=O
InChIInChI=1S/C11H11FN2O4/c1-6(9(15)14-11(13)17)18-10(16)7-2-4-8(12)5-3-7/h2-6H,1H3,(H3,13,14,15,17)
InChIKeyIXEATNIZNJBGBM-UHFFFAOYSA-N
MW254.22 g/mol
LogP0.57
Rot. Bonds3

About [1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate

[1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate (PubChem CID 16540114) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
PubChem CID16540114
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1)C(=O)NC(N)=O
InChIInChI=1S/C11H11FN2O4/c1-6(9(15)14-11(13)17)18-10(16)7-2-4-8(12)5-3-7/h2-6H,1H3,(H3,13,14,15,17)
InChIKeyIXEATNIZNJBGBM-UHFFFAOYSA-N
XLogP0.57
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
CID 7478298
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 7907593
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 16540210
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629299
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 3681779
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133584
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 2520636
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488816
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2638001
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488815
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987330
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864757

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate (CID 16540114) is [1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate is CC(OC(=O)c1ccc(F)cc1)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate?
The InChIKey is IXEATNIZNJBGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4/c1-6(9(15)14-11(13)17)18-10(16)7-2-4-8(12)5-3-7/h2-6H,1H3,(H3,13,14,15,17).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate has a molecular weight of 254.22 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate is sourced from PubChem (CID 16540114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).