3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid

C13H15FN2O5 — CID 81499070

IUPAC3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid
SMILESCOC(=O)CCN(C)C(=O)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-16(7-6-10(17)21-2)13(20)15-11-8(12(18)19)4-3-5-9(11)14/h3-5H,6-7H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyYJXZLFUHLDPNLI-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.55
Rot. Bonds5

About 3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid

3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid (PubChem CID 81499070) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid
PubChem CID81499070
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid
SMILESCOC(=O)CCN(C)C(=O)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-16(7-6-10(17)21-2)13(20)15-11-8(12(18)19)4-3-5-9(11)14/h3-5H,6-7H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyYJXZLFUHLDPNLI-UHFFFAOYSA-N
XLogP1.55
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
CID 112662729
5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid
CID 63653548
3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid
CID 112612253
3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid
CID 63113132
methyl 3-[(2-bromo-6-fluorobenzoyl)-methylamino]propanoate
CID 115681679
3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469715
2-fluoro-4-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]benzoic acid
CID 107795694
2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid
CID 81498184
methyl 3-(2,6-difluoroanilino)propanoate
CID 43365450
2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61184001
methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate
CID 71683330
3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid
CID 114018238

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid?
The IUPAC name of 3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid (CID 81499070) is 3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid is COC(=O)CCN(C)C(=O)Nc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid?
The InChIKey is YJXZLFUHLDPNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-16(7-6-10(17)21-2)13(20)15-11-8(12(18)19)4-3-5-9(11)14/h3-5H,6-7H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid?
3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid has a molecular weight of 298.27 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]benzoic acid is sourced from PubChem (CID 81499070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).