4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid

C13H13FN2O3 — CID 114002377

IUPAC4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(F)c1)NC1CC=CC1
InChIInChI=1S/C13H13FN2O3/c14-11-7-9(5-6-10(11)12(17)18)16-13(19)15-8-3-1-2-4-8/h1-2,5-8H,3-4H2,(H,17,18)(H2,15,16,19)
InChIKeyGLACYBNZBGCQRN-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.36
Rot. Bonds3

About 4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid

4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid (PubChem CID 114002377) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid
PubChem CID114002377
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(F)c1)NC1CC=CC1
InChIInChI=1S/C13H13FN2O3/c14-11-7-9(5-6-10(11)12(17)18)16-13(19)15-8-3-1-2-4-8/h1-2,5-8H,3-4H2,(H,17,18)(H2,15,16,19)
InChIKeyGLACYBNZBGCQRN-UHFFFAOYSA-N
XLogP2.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid
CID 107796479
2-fluoro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 107796002
2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid
CID 107793067
4-(cyclopent-3-ene-1-carbonylamino)-2-fluorobenzoic acid
CID 103791574
2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid
CID 107796478
2-fluoro-4-[(2-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107796245
5-(cyclobutylcarbamoylamino)-2-fluorobenzoic acid
CID 62415401
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258332
4-[(3-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 107793077
2-fluoro-5-[(4-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61185098
4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid
CID 107796038

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid?
The IUPAC name of 4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid (CID 114002377) is 4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid?
The canonical SMILES for 4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid is O=C(Nc1ccc(C(=O)O)c(F)c1)NC1CC=CC1.
What is the InChIKey of 4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid?
The InChIKey is GLACYBNZBGCQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c14-11-7-9(5-6-10(11)12(17)18)16-13(19)15-8-3-1-2-4-8/h1-2,5-8H,3-4H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid?
4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid has a molecular weight of 264.26 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid is sourced from PubChem (CID 114002377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).