2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid

C12H13FN2O4 — CID 107793067

IUPAC2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(F)c1)NC1CCOC1
InChIInChI=1S/C12H13FN2O4/c13-10-5-7(1-2-9(10)11(16)17)14-12(18)15-8-3-4-19-6-8/h1-2,5,8H,3-4,6H2,(H,16,17)(H2,14,15,18)
InChIKeyBJPQREAGLVZZSI-UHFFFAOYSA-N
MW268.24 g/mol
LogP1.43
Rot. Bonds3

About 2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid

2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid (PubChem CID 107793067) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid
PubChem CID107793067
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(F)c1)NC1CCOC1
InChIInChI=1S/C12H13FN2O4/c13-10-5-7(1-2-9(10)11(16)17)14-12(18)15-8-3-4-19-6-8/h1-2,5,8H,3-4,6H2,(H,16,17)(H2,14,15,18)
InChIKeyBJPQREAGLVZZSI-UHFFFAOYSA-N
XLogP1.43
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 107796002
2-bromo-5-(oxolan-3-ylcarbamoylamino)benzoic acid
CID 115295933
2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid
CID 107796479
4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid
CID 114002377
2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 61399256
2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid
CID 107796478
1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea
CID 104781003
2-fluoro-4-[(2-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107796245
4,5-difluoro-2-(oxan-3-ylcarbamoylamino)benzoic acid
CID 63361376
5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid
CID 62415401
1-(oxolan-3-yl)-3-(2,3,4-trifluorophenyl)urea
CID 113321934
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid (CID 107793067) is 2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid is O=C(Nc1ccc(C(=O)O)c(F)c1)NC1CCOC1.
What is the InChIKey of 2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid?
The InChIKey is BJPQREAGLVZZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c13-10-5-7(1-2-9(10)11(16)17)14-12(18)15-8-3-4-19-6-8/h1-2,5,8H,3-4,6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid?
2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid has a molecular weight of 268.24 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107793067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).