2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid

C13H15FN2O5 — CID 61498833

IUPAC2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid
SMILESCCOC(=O)C(C)NC(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-3-21-12(19)7(2)15-13(20)16-9-6-4-5-8(14)10(9)11(17)18/h4-7H,3H2,1-2H3,(H,17,18)(H2,15,16,20)
InChIKeyNWWIJRHQRIPCNY-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.60
Rot. Bonds5

About 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid

2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid (PubChem CID 61498833) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid
PubChem CID61498833
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid
SMILESCCOC(=O)C(C)NC(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-3-21-12(19)7(2)15-13(20)16-9-6-4-5-8(14)10(9)11(17)18/h4-7H,3H2,1-2H3,(H,17,18)(H2,15,16,20)
InChIKeyNWWIJRHQRIPCNY-UHFFFAOYSA-N
XLogP1.60
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid
CID 82939627
2-(2-aminopropanoylamino)-6-fluorobenzoic acid
CID 61156859
2-(2-acetamidopropanoylamino)-6-fluorobenzoic acid
CID 43442727
2-fluoro-6-[1-(furan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61197379
2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid
CID 79522042
2-fluoro-6-(3-methylpentanoylamino)benzoic acid
CID 114873617
diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate
CID 59587668
2-(2-ethylhexanoylamino)-6-fluorobenzoic acid
CID 43442827
2-fluoro-6-(4-methylpentanoylamino)benzoic acid
CID 43442857
(2R)-2-[(2-fluorophenyl)carbamoylamino]-N-propylpropanamide
CID 94185477
2-fluoro-6-(propylamino)benzoic acid
CID 79522268

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid?
The IUPAC name of 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid (CID 61498833) is 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid is CCOC(=O)C(C)NC(=O)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid?
The InChIKey is NWWIJRHQRIPCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-3-21-12(19)7(2)15-13(20)16-9-6-4-5-8(14)10(9)11(17)18/h4-7H,3H2,1-2H3,(H,17,18)(H2,15,16,20).
What are the key properties of 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid?
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid has a molecular weight of 298.27 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid is sourced from PubChem (CID 61498833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).