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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Related Compounds

diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
CID 132596185
ethyl 2-(4-fluorophenyl)-1-(methylcarbamoylamino)cyclopropane-1-carboxylate
CID 46933605
cis-ethyl (1R,2R)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557722
cis-methyl (1R,2R)-1-(4-fluorobenzoyl)-2-phenylcyclopropane-1-carboxylate
CID 44557655
dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate
CID 169410245
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 124562456
trans-(1R,2S)-1-amino-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 13416169
(1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid
CID 675391
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538

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).