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

C13H17FN2O3 — CID 61196807

IUPAC5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
SMILESCCC(C)N(C)C(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H17FN2O3/c1-4-8(2)16(3)13(19)15-9-5-6-11(14)10(7-9)12(17)18/h5-8H,4H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyPZUNNBWIAYYICN-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.79
Rot. Bonds4

About 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid

5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid (PubChem CID 61196807) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
PubChem CID61196807
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
SMILESCCC(C)N(C)C(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H17FN2O3/c1-4-8(2)16(3)13(19)15-9-5-6-11(14)10(7-9)12(17)18/h5-8H,4H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyPZUNNBWIAYYICN-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

2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183194
2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113281206
2-fluoro-5-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 55061089
5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61201200
2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 61193998
1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea
CID 52662031
3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196804
5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
CID 61198437
5-(2-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712184
2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201406
2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986761
2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426173

Frequently Asked Questions

What is the IUPAC name of 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid (CID 61196807) is 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid is CCC(C)N(C)C(=O)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid?
The InChIKey is PZUNNBWIAYYICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-4-8(2)16(3)13(19)15-9-5-6-11(14)10(7-9)12(17)18/h5-8H,4H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid?
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-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 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 61196807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).