4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid

C14H19FN2O4 — CID 65048172

IUPAC4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
SMILESCOCC(NC(=O)Nc1cc(C(=O)O)ccc1F)C(C)C
InChIInChI=1S/C14H19FN2O4/c1-8(2)12(7-21-3)17-14(20)16-11-6-9(13(18)19)4-5-10(11)15/h4-6,8,12H,7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyRRIRYKJNQRKSKT-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.32
Rot. Bonds6

About 4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid

4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid (PubChem CID 65048172) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
PubChem CID65048172
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
SMILESCOCC(NC(=O)Nc1cc(C(=O)O)ccc1F)C(C)C
InChIInChI=1S/C14H19FN2O4/c1-8(2)12(7-21-3)17-14(20)16-11-6-9(13(18)19)4-5-10(11)15/h4-6,8,12H,7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyRRIRYKJNQRKSKT-UHFFFAOYSA-N
XLogP2.32
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid
CID 65048714
3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid
CID 63996542
5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 65048226
4-fluoro-3-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]benzoic acid
CID 106215507
3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
CID 61192584
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473
4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426143
2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 115296955
4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
CID 62410543
4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120688320
4-fluoro-3-(2-phenylpropylamino)benzoic acid
CID 43728030

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid (CID 65048172) is 4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid is COCC(NC(=O)Nc1cc(C(=O)O)ccc1F)C(C)C.
What is the InChIKey of 4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid?
The InChIKey is RRIRYKJNQRKSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-8(2)12(7-21-3)17-14(20)16-11-6-9(13(18)19)4-5-10(11)15/h4-6,8,12H,7H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid?
4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid has a molecular weight of 298.31 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 65048172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).