5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid

C12H13FN2O3 — CID 62415401

IUPAC5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid
SMILESO=C(Nc1ccc(F)c(C(=O)O)c1)NC1CCC1
InChIInChI=1S/C12H13FN2O3/c13-10-5-4-8(6-9(10)11(16)17)15-12(18)14-7-2-1-3-7/h4-7H,1-3H2,(H,16,17)(H2,14,15,18)
InChIKeyDLKPPWUYNLLPGT-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.20
Rot. Bonds3

About 5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid

5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid (PubChem CID 62415401) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid
PubChem CID62415401
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid
SMILESO=C(Nc1ccc(F)c(C(=O)O)c1)NC1CCC1
InChIInChI=1S/C12H13FN2O3/c13-10-5-4-8(6-9(10)11(16)17)15-12(18)14-7-2-1-3-7/h4-7H,1-3H2,(H,16,17)(H2,14,15,18)
InChIKeyDLKPPWUYNLLPGT-UHFFFAOYSA-N
XLogP2.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 61185098
5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid
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2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid
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2-fluoro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 107796002
5-(dicyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 61480748
2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid
CID 107796478
5-[(4-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 60827610
1-cyclohexyl-3-(3-fluoro-4-hydroxyphenyl)urea
CID 64780517
2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80715061
2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid
CID 83020637
4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid
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1-cyclopentyl-3-(4-fluoro-3-nitrophenyl)urea
CID 107812710

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid?
The IUPAC name of 5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid (CID 62415401) is 5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid?
The canonical SMILES for 5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid is O=C(Nc1ccc(F)c(C(=O)O)c1)NC1CCC1.
What is the InChIKey of 5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid?
The InChIKey is DLKPPWUYNLLPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-10-5-4-8(6-9(10)11(16)17)15-12(18)14-7-2-1-3-7/h4-7H,1-3H2,(H,16,17)(H2,14,15,18).
What are the key properties of 5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid?
5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid has a molecular weight of 252.24 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid is sourced from PubChem (CID 62415401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).