4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid

C12H15FN2O4 — CID 113426143

IUPAC4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
SMILESCC(CO)N(C)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H15FN2O4/c1-7(6-16)15(2)12(19)14-10-5-8(11(17)18)3-4-9(10)13/h3-5,7,16H,6H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyDASLKCVTDSURFM-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.37
Rot. Bonds4

About 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid

4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 113426143) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
PubChem CID113426143
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
SMILESCC(CO)N(C)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H15FN2O4/c1-7(6-16)15(2)12(19)14-10-5-8(11(17)18)3-4-9(10)13/h3-5,7,16H,6H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyDASLKCVTDSURFM-UHFFFAOYSA-N
XLogP1.37
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196804
3-[[ethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196363
3-(2-fluoro-5-pyrrol-1-ylphenyl)-1-(1-hydroxypropan-2-yl)-1-methylurea
CID 110010393
4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426178
4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 61198056
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61183665
4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63859708
3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid
CID 79810234
4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120688320
3-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986634
2-[2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 104553186
3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid (CID 113426143) is 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid is CC(CO)N(C)C(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is DASLKCVTDSURFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-7(6-16)15(2)12(19)14-10-5-8(11(17)18)3-4-9(10)13/h3-5,7,16H,6H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 270.26 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 113426143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).