2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid

C14H15FN2O4 — CID 80715061

IUPAC2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(F)c(C(=O)O)c1)NC1CC2CCC1O2
InChIInChI=1S/C14H15FN2O4/c15-10-3-1-7(5-9(10)13(18)19)16-14(20)17-11-6-8-2-4-12(11)21-8/h1,3,5,8,11-12H,2,4,6H2,(H,18,19)(H2,16,17,20)
InChIKeyCXLFEBPHDYCDBZ-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.97
Rot. Bonds3

About 2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid

2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid (PubChem CID 80715061) has the molecular formula C14H15FN2O4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
PubChem CID80715061
Molecular FormulaC14H15FN2O4
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(F)c(C(=O)O)c1)NC1CC2CCC1O2
InChIInChI=1S/C14H15FN2O4/c15-10-3-1-7(5-9(10)13(18)19)16-14(20)17-11-6-8-2-4-12(11)21-8/h1,3,5,8,11-12H,2,4,6H2,(H,18,19)(H2,16,17,20)
InChIKeyCXLFEBPHDYCDBZ-UHFFFAOYSA-N
XLogP1.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80714501
2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80719402
5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid
CID 62415401
3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80714704
2-fluoro-5-[(4-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61185098
2-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)benzamide
CID 80711997
5-(dicyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 61480748
5-[(4-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 60827610
3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113256587
2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80715174
5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 61199881
2-fluoro-4-[(2-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107796245

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid (CID 80715061) is 2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid is O=C(Nc1ccc(F)c(C(=O)O)c1)NC1CC2CCC1O2.
What is the InChIKey of 2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is CXLFEBPHDYCDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4/c15-10-3-1-7(5-9(10)13(18)19)16-14(20)17-11-6-8-2-4-12(11)21-8/h1,3,5,8,11-12H,2,4,6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid?
2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 294.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 80715061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).