2-[2-(ethylcarbamoylamino)-2-oxoethoxy]-6-fluorobenzoic acid

C12H13FN2O5 — CID 107014145

IUPAC2-[2-(ethylcarbamoylamino)-2-oxoethoxy]-6-fluorobenzoic acid
SMILESCCNC(=O)NC(=O)COc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H13FN2O5/c1-2-14-12(19)15-9(16)6-20-8-5-3-4-7(13)10(8)11(17)18/h3-5H,2,6H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyMDKOUFAXGZQBGN-UHFFFAOYSA-N
MW284.24 g/mol
LogP0.75
Rot. Bonds5

About 2-[2-(ethylcarbamoylamino)-2-oxoethoxy]-6-fluorobenzoic acid

2-[2-(ethylcarbamoylamino)-2-oxoethoxy]-6-fluorobenzoic acid (PubChem CID 107014145) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-[2-(ethylcarbamoylamino)-2-oxoethoxy]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[2-(ethylcarbamoylamino)-2-oxoethoxy]-6-fluorobenzoic acid
PubChem CID107014145
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name2-[2-(ethylcarbamoylamino)-2-oxoethoxy]-6-fluorobenzoic acid
SMILESCCNC(=O)NC(=O)COc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H13FN2O5/c1-2-14-12(19)15-9(16)6-20-8-5-3-4-7(13)10(8)11(17)18/h3-5H,2,6H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyMDKOUFAXGZQBGN-UHFFFAOYSA-N
XLogP0.75
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoic acid
CID 107014148
N-(benzylcarbamoyl)-2-(2-fluorophenoxy)acetamide
CID 7892017
ethane;2-fluoro-6-propoxybenzoic acid
CID 142472968
2-fluoro-6-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107014003
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2511496
2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid
CID 107014105
N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide
CID 43609385
2-fluoro-6-(2-methylsulfanylethoxy)benzoic acid
CID 107013890
2-fluoro-6-[(4-fluorophenyl)methoxy]benzoic acid
CID 104651324
2-fluoro-6-(3-hydroxybutoxy)benzoic acid
CID 107014139
2-amino-6-[2-(carbamoylamino)-2-oxoethoxy]benzoic acid
CID 107341680
[2-(ethylcarbamoylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2627810

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylcarbamoylamino)-2-oxoethoxy]-6-fluorobenzoic acid?
The IUPAC name of 2-[2-(ethylcarbamoylamino)-2-oxoethoxy]-6-fluorobenzoic acid (CID 107014145) is 2-[2-(ethylcarbamoylamino)-2-oxoethoxy]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[2-(ethylcarbamoylamino)-2-oxoethoxy]-6-fluorobenzoic acid?
The canonical SMILES for 2-[2-(ethylcarbamoylamino)-2-oxoethoxy]-6-fluorobenzoic acid is CCNC(=O)NC(=O)COc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-[2-(ethylcarbamoylamino)-2-oxoethoxy]-6-fluorobenzoic acid?
The InChIKey is MDKOUFAXGZQBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c1-2-14-12(19)15-9(16)6-20-8-5-3-4-7(13)10(8)11(17)18/h3-5H,2,6H2,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2-[2-(ethylcarbamoylamino)-2-oxoethoxy]-6-fluorobenzoic acid?
2-[2-(ethylcarbamoylamino)-2-oxoethoxy]-6-fluorobenzoic acid has a molecular weight of 284.24 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylcarbamoylamino)-2-oxoethoxy]-6-fluorobenzoic acid is sourced from PubChem (CID 107014145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).