5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid

C13H15FN2O3 — CID 61199881

IUPAC5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid
SMILESO=C(NCC1CCC1)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H15FN2O3/c14-11-5-4-9(6-10(11)12(17)18)16-13(19)15-7-8-2-1-3-8/h4-6,8H,1-3,7H2,(H,17,18)(H2,15,16,19)
InChIKeyFWWKNPMEBLQBIS-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.45
Rot. Bonds4

About 5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid

5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid (PubChem CID 61199881) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid
PubChem CID61199881
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid
SMILESO=C(NCC1CCC1)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H15FN2O3/c14-11-5-4-9(6-10(11)12(17)18)16-13(19)15-7-8-2-1-3-8/h4-6,8H,1-3,7H2,(H,17,18)(H2,15,16,19)
InChIKeyFWWKNPMEBLQBIS-UHFFFAOYSA-N
XLogP2.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 115296706
5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid
CID 61197047
5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid
CID 62415401
4-(cyclopropylmethylcarbamoylamino)-2-hydroxybenzoic acid
CID 61181096
5-[(2-amino-2-oxoethyl)carbamoylamino]-2-fluorobenzoic acid
CID 61187824
5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid
CID 62273492
1-(4-fluorophenyl)-3-[[3-[[(4-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835566
5-(dicyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 61480748
5-[(4-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 60827610
1-(3-fluorophenyl)-3-[[3-[[(3-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835568
2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid?
The IUPAC name of 5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid (CID 61199881) is 5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid?
The canonical SMILES for 5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid is O=C(NCC1CCC1)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid?
The InChIKey is FWWKNPMEBLQBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c14-11-5-4-9(6-10(11)12(17)18)16-13(19)15-7-8-2-1-3-8/h4-6,8H,1-3,7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid?
5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid has a molecular weight of 266.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid is sourced from PubChem (CID 61199881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).