3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid

C13H16FNO3 — CID 106822653

IUPAC3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid
SMILESCCOC1CC(Nc2ccccc2F)(C(=O)O)C1
InChIInChI=1S/C13H16FNO3/c1-2-18-9-7-13(8-9,12(16)17)15-11-6-4-3-5-10(11)14/h3-6,9,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyKCFNVWFETLXOMF-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.26
Rot. Bonds5

About 3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid

3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid (PubChem CID 106822653) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid
PubChem CID106822653
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid
SMILESCCOC1CC(Nc2ccccc2F)(C(=O)O)C1
InChIInChI=1S/C13H16FNO3/c1-2-18-9-7-13(8-9,12(16)17)15-11-6-4-3-5-10(11)14/h3-6,9,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyKCFNVWFETLXOMF-UHFFFAOYSA-N
XLogP2.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylate
CID 106822656
1-anilino-3-ethoxycyclobutane-1-carboxylic acid
CID 106822581
4-ethyl-1-(2-fluoroanilino)cyclohexane-1-carboxylic acid
CID 60993612
3-(2-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 60993756
1-(2-fluoroanilino)cyclooctane-1-carboxylic acid
CID 60993611
ethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate
CID 81468732
4-(2-fluoroanilino)-1-propan-2-ylpiperidine-4-carboxylic acid
CID 60994611
3-ethoxy-1-(propan-2-ylamino)cyclobutane-1-carboxylic acid
CID 106822538
1-(ethylamino)-3-(2-fluorophenoxy)cyclopentane-1-carboxylic acid
CID 79649075
[1-(2-fluoroanilino)-3-propan-2-ylcyclobutyl]methanol
CID 103564791
methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate
CID 65085053
3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid
CID 106822762

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid (CID 106822653) is 3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid is CCOC1CC(Nc2ccccc2F)(C(=O)O)C1.
What is the InChIKey of 3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid?
The InChIKey is KCFNVWFETLXOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-2-18-9-7-13(8-9,12(16)17)15-11-6-4-3-5-10(11)14/h3-6,9,15H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid?
3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid has a molecular weight of 253.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 106822653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).