[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate

C11H10F2N2O4 — CID 2638001

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(F)cc1F)C(=O)NC(N)=O
InChIInChI=1S/C11H10F2N2O4/c1-5(9(16)15-11(14)18)19-10(17)7-3-2-6(12)4-8(7)13/h2-5H,1H3,(H3,14,15,16,18)/t5-/m0/s1
InChIKeyAMBMELMGGUFHAM-YFKPBYRVSA-N
MW272.21 g/mol
LogP0.70
Rot. Bonds3

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate (PubChem CID 2638001) has the molecular formula C11H10F2N2O4 and a molecular weight of 272.21 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
PubChem CID2638001
Molecular FormulaC11H10F2N2O4
Molecular Weight272.21 g/mol
Exact Mass272.06
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(F)cc1F)C(=O)NC(N)=O
InChIInChI=1S/C11H10F2N2O4/c1-5(9(16)15-11(14)18)19-10(17)7-3-2-6(12)4-8(7)13/h2-5H,1H3,(H3,14,15,16,18)/t5-/m0/s1
InChIKeyAMBMELMGGUFHAM-YFKPBYRVSA-N
XLogP0.70
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529443
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987330
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951515
[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 46619687
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 16540114
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2554772
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 7907593
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951419
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate
CID 60626647
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797960
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951566
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7764025

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate (CID 2638001) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate is C[C@H](OC(=O)c1ccc(F)cc1F)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The InChIKey is AMBMELMGGUFHAM-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H10F2N2O4/c1-5(9(16)15-11(14)18)19-10(17)7-3-2-6(12)4-8(7)13/h2-5H,1H3,(H3,14,15,16,18)/t5-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate has a molecular weight of 272.21 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate is sourced from PubChem (CID 2638001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).