2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid

C13H17FN2O5 — CID 107796183

IUPAC2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid
SMILESCOCC(O)CN(C)C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H17FN2O5/c1-16(6-9(17)7-21-2)13(20)15-8-3-4-10(12(18)19)11(14)5-8/h3-5,9,17H,6-7H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyKROYLGJQDQNVRZ-UHFFFAOYSA-N
MW300.29 g/mol
LogP0.99
Rot. Bonds6

About 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid

2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid (PubChem CID 107796183) has the molecular formula C13H17FN2O5 and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid
PubChem CID107796183
Molecular FormulaC13H17FN2O5
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Name2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid
SMILESCOCC(O)CN(C)C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H17FN2O5/c1-16(6-9(17)7-21-2)13(20)15-8-3-4-10(12(18)19)11(14)5-8/h3-5,9,17H,6-7H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyKROYLGJQDQNVRZ-UHFFFAOYSA-N
XLogP0.99
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chloro-3-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 110903939
3-(3,5-difluoro-4-methoxyphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 86837784
2-fluoro-4-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]benzoic acid
CID 107795694
3-(4-chlorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 54941815
4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
1-(2-hydroxy-3-methoxypropyl)-1-methyl-3-(4-methylsulfanylphenyl)urea
CID 86837352
2-fluoro-5-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 55061089
2-fluoro-4-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 107796472
2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid
CID 107796340
3-(4-bromo-2-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 110903881
2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 107796357
2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid
CID 107796311

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid (CID 107796183) is 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid is COCC(O)CN(C)C(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid?
The InChIKey is KROYLGJQDQNVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O5/c1-16(6-9(17)7-21-2)13(20)15-8-3-4-10(12(18)19)11(14)5-8/h3-5,9,17H,6-7H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid?
2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid has a molecular weight of 300.29 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid is sourced from PubChem (CID 107796183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).