3-fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid

C8H9FO4 — CID 171777599

IUPAC3-fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CC=C(F)C1
InChIInChI=1S/C8H9FO4/c1-13-7(12)8(6(10)11)3-2-5(9)4-8/h2H,3-4H2,1H3,(H,10,11)
InChIKeyXQHSSSPNULEAAX-UHFFFAOYSA-N
MW188.15 g/mol
LogP0.88
Rot. Bonds2

About 3-fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid

3-fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid (PubChem CID 171777599) has the molecular formula C8H9FO4 and a molecular weight of 188.15 g/mol. Its IUPAC name is 3-fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid
PubChem CID171777599
Molecular FormulaC8H9FO4
Molecular Weight188.15 g/mol
Exact Mass188.05
IUPAC Name3-fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CC=C(F)C1
InChIInChI=1S/C8H9FO4/c1-13-7(12)8(6(10)11)3-2-5(9)4-8/h2H,3-4H2,1H3,(H,10,11)
InChIKeyXQHSSSPNULEAAX-UHFFFAOYSA-N
XLogP0.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(Tert-butoxy)carbonyl]cyclopent-3-ene-1-carboxylic acid
CID 21573420
1-(Ethoxycarbonyl)cyclopent-3-ene-1-carboxylic acid
CID 24729733
1-(Methoxycarbonyl)cyclopent-2-ene-1-carboxylic acid
CID 141135170
Cyclopent-3-ene-1,1-dicarboxylic acid
CID 274420
Dimethyl 3-cyclopentene-1,1-dicarboxylate
CID 699253
dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate
CID 10999126
3-Fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 171777605
Diethyl 3-fluorocyclopent-3-ene-1,1-dicarboxylate
CID 177306739
(E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid
CID 102175681
2,2-bis[(E)-but-2-enyl]propanedioic acid
CID 21490489
Dimethyl 2,2-bis(but-2-enyl)propanedioate
CID 54125244
2,2-Bis(but-2-enyl)propanedioic acid
CID 54152610

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 3-fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid (CID 171777599) is 3-fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 3-fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid is COC(=O)C1(C(=O)O)CC=C(F)C1.
What is the InChIKey of 3-fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid?
The InChIKey is XQHSSSPNULEAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO4/c1-13-7(12)8(6(10)11)3-2-5(9)4-8/h2H,3-4H2,1H3,(H,10,11).
What are the key properties of 3-fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid?
3-fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid has a molecular weight of 188.15 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 171777599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).