1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid

C13H13FO4 — CID 46935229

IUPAC1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CC1c1ccc(F)cc1
InChIInChI=1S/C13H13FO4/c1-2-18-12(17)13(11(15)16)7-10(13)8-3-5-9(14)6-4-8/h3-6,10H,2,7H2,1H3,(H,15,16)
InChIKeySKYHLAFYRDDMPS-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.95
Rot. Bonds4

About 1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid

1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 46935229) has the molecular formula C13H13FO4 and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID46935229
Molecular FormulaC13H13FO4
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Name1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CC1c1ccc(F)cc1
InChIInChI=1S/C13H13FO4/c1-2-18-12(17)13(11(15)16)7-10(13)8-3-5-9(14)6-4-8/h3-6,10H,2,7H2,1H3,(H,15,16)
InChIKeySKYHLAFYRDDMPS-UHFFFAOYSA-N
XLogP1.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.95
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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Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid (CID 46935229) is 1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid is CCOC(=O)C1(C(=O)O)CC1c1ccc(F)cc1.
What is the InChIKey of 1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is SKYHLAFYRDDMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO4/c1-2-18-12(17)13(11(15)16)7-10(13)8-3-5-9(14)6-4-8/h3-6,10H,2,7H2,1H3,(H,15,16).
What are the key properties of 1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 252.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 46935229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).