3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid

C13H17FN2O3 — CID 61196804

IUPAC3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
SMILESCCC(C)N(C)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H17FN2O3/c1-4-8(2)16(3)13(19)15-11-7-9(12(17)18)5-6-10(11)14/h5-8H,4H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyDELDYGZVGIRVOW-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.79
Rot. Bonds4

About 3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid

3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid (PubChem CID 61196804) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
PubChem CID61196804
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
SMILESCCC(C)N(C)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H17FN2O3/c1-4-8(2)16(3)13(19)15-11-7-9(12(17)18)5-6-10(11)14/h5-8H,4H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyDELDYGZVGIRVOW-UHFFFAOYSA-N
XLogP2.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426143
3-[[ethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196363
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 61198056
4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 61200648
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
3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473

Frequently Asked Questions

What is the IUPAC name of 3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid (CID 61196804) is 3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid is CCC(C)N(C)C(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid?
The InChIKey is DELDYGZVGIRVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-4-8(2)16(3)13(19)15-11-7-9(12(17)18)5-6-10(11)14/h5-8H,4H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid?
3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid has a molecular weight of 268.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 61196804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).