3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid

C11H11F3N2O4 — CID 122085733

IUPAC3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ccc(F)cc1OC(F)F
InChIInChI=1S/C11H11F3N2O4/c12-6-1-2-7(8(5-6)20-10(13)14)16-11(19)15-4-3-9(17)18/h1-2,5,10H,3-4H2,(H,17,18)(H2,15,16,19)
InChIKeyQNJCUFCCIYTSTN-UHFFFAOYSA-N
MW292.21 g/mol
LogP2.02
Rot. Bonds6

About 3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid

3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid (PubChem CID 122085733) has the molecular formula C11H11F3N2O4 and a molecular weight of 292.21 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid
PubChem CID122085733
Molecular FormulaC11H11F3N2O4
Molecular Weight292.21 g/mol
Exact Mass292.07
IUPAC Name3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1ccc(F)cc1OC(F)F
InChIInChI=1S/C11H11F3N2O4/c12-6-1-2-7(8(5-6)20-10(13)14)16-11(19)15-4-3-9(17)18/h1-2,5,10H,3-4H2,(H,17,18)(H2,15,16,19)
InChIKeyQNJCUFCCIYTSTN-UHFFFAOYSA-N
XLogP2.02
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid
CID 122084699
3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid
CID 122011386
1-[2-(difluoromethoxy)-4-fluorophenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea
CID 122147106
1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea
CID 71857797
1-[2-(difluoromethoxy)-4-fluorophenyl]-3-(4-hydroxycyclohexyl)urea
CID 75533935
1-[2-(difluoromethoxy)-4-fluorophenyl]-3-[[(2S)-2-(2-methoxyethoxy)propanoyl]amino]urea
CID 97261314
4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid
CID 79766348
1-(2-ethoxy-4-fluorophenyl)-3-(3-methylbutyl)urea
CID 47237901
2-[[3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122085730
1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502761
3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 103193516
1-(2-ethoxy-4-fluorophenyl)-3-(3-hydroxybutyl)urea
CID 111336857

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid (CID 122085733) is 3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)Nc1ccc(F)cc1OC(F)F.
What is the InChIKey of 3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid?
The InChIKey is QNJCUFCCIYTSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O4/c12-6-1-2-7(8(5-6)20-10(13)14)16-11(19)15-4-3-9(17)18/h1-2,5,10H,3-4H2,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid?
3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid has a molecular weight of 292.21 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122085733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).