2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid

C13H16FN3O3 — CID 83020637

IUPAC2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(F)c(C(=O)O)c1)NN1CCCCC1
InChIInChI=1S/C13H16FN3O3/c14-11-5-4-9(8-10(11)12(18)19)15-13(20)16-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2,(H,18,19)(H2,15,16,20)
InChIKeyBDGIGFMTUCOYBS-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.05
Rot. Bonds3

About 2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid

2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid (PubChem CID 83020637) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid
PubChem CID83020637
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(F)c(C(=O)O)c1)NN1CCCCC1
InChIInChI=1S/C13H16FN3O3/c14-11-5-4-9(8-10(11)12(18)19)15-13(20)16-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2,(H,18,19)(H2,15,16,20)
InChIKeyBDGIGFMTUCOYBS-UHFFFAOYSA-N
XLogP2.05
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 60827610
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5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 61199881
2-fluoro-5-(prop-2-ynoylamino)benzoic acid
CID 60826074
2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid
CID 107589277
5-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid
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5-(dicyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 61480748
5-[(2-amino-2-oxoethyl)carbamoylamino]-2-fluorobenzoic acid
CID 61187824
5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid
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3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propanoic acid
CID 83017333
2-fluoro-5-[(4-methylcyclohexyl)carbamoylamino]benzoic acid
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CID 79694518

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid (CID 83020637) is 2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid is O=C(Nc1ccc(F)c(C(=O)O)c1)NN1CCCCC1.
What is the InChIKey of 2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid?
The InChIKey is BDGIGFMTUCOYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c14-11-5-4-9(8-10(11)12(18)19)15-13(20)16-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2,(H,18,19)(H2,15,16,20).
What are the key properties of 2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid?
2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid has a molecular weight of 281.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(piperidin-1-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 83020637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).