4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid

C13H13FN2O3 — CID 79208389

IUPAC4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid
SMILESNC1C=CC(C(=O)Nc2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C13H13FN2O3/c14-10-6-8(13(18)19)2-4-11(10)16-12(17)7-1-3-9(15)5-7/h1-4,6-7,9H,5,15H2,(H,16,17)(H,18,19)
InChIKeyZHBZUELPMZKKAW-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.37
Rot. Bonds3

About 4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid

4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid (PubChem CID 79208389) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid
PubChem CID79208389
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid
SMILESNC1C=CC(C(=O)Nc2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C13H13FN2O3/c14-10-6-8(13(18)19)2-4-11(10)16-12(17)7-1-3-9(15)5-7/h1-4,6-7,9H,5,15H2,(H,16,17)(H,18,19)
InChIKeyZHBZUELPMZKKAW-UHFFFAOYSA-N
XLogP1.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4,5-difluorobenzoic acid
CID 79207142
4-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopent-2-ene-1-carboxamide
CID 79207710
2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid
CID 79207584
4-amino-N-(2-bromo-4-chlorophenyl)cyclopent-2-ene-1-carboxamide
CID 81263521
4-amino-N-(2-bromo-4-methylphenyl)cyclopent-2-ene-1-carboxamide
CID 79211222
3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid
CID 122108113
4-amino-N-(5-chloro-2-cyanophenyl)cyclopent-2-ene-1-carboxamide
CID 79211095
4-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopent-2-ene-1-carboxamide
CID 79209500
3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid
CID 63188319
2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-5-methoxybenzoic acid
CID 115411484
3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid
CID 103871800
2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-6-chlorobenzoic acid
CID 79208298

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid (CID 79208389) is 4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid is NC1C=CC(C(=O)Nc2ccc(C(=O)O)cc2F)C1.
What is the InChIKey of 4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is ZHBZUELPMZKKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c14-10-6-8(13(18)19)2-4-11(10)16-12(17)7-1-3-9(15)5-7/h1-4,6-7,9H,5,15H2,(H,16,17)(H,18,19).
What are the key properties of 4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid?
4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid has a molecular weight of 264.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 79208389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).