4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid

C15H14FNO3 — CID 79209352

IUPAC4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(C=Cc1ccccc1F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C15H14FNO3/c16-13-4-2-1-3-10(13)6-8-14(18)17-12-7-5-11(9-12)15(19)20/h1-8,11-12H,9H2,(H,17,18)(H,19,20)
InChIKeyCGHWMHUXSYHMCL-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.98
Rot. Bonds4

About 4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid

4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79209352) has the molecular formula C15H14FNO3 and a molecular weight of 275.28 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79209352
Molecular FormulaC15H14FNO3
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Name4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(C=Cc1ccccc1F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C15H14FNO3/c16-13-4-2-1-3-10(13)6-8-14(18)17-12-7-5-11(9-12)15(19)20/h1-8,11-12H,9H2,(H,17,18)(H,19,20)
InChIKeyCGHWMHUXSYHMCL-UHFFFAOYSA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid (CID 79209352) is 4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid is O=C(C=Cc1ccccc1F)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is CGHWMHUXSYHMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3/c16-13-4-2-1-3-10(13)6-8-14(18)17-12-7-5-11(9-12)15(19)20/h1-8,11-12H,9H2,(H,17,18)(H,19,20).
What are the key properties of 4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 275.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79209352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).