1-[3-(2-ethoxyphenyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid

C20H20FNO4 — CID 120529739

IUPAC1-[3-(2-ethoxyphenyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCOc1ccccc1-c1cccc(C(=O)N2CCC(F)(C(=O)O)C2)c1
InChIInChI=1S/C20H20FNO4/c1-2-26-17-9-4-3-8-16(17)14-6-5-7-15(12-14)18(23)22-11-10-20(21,13-22)19(24)25/h3-9,12H,2,10-11,13H2,1H3,(H,24,25)
InChIKeyTZICPCYIHXWWLZ-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.39
Rot. Bonds5

About 1-[3-(2-ethoxyphenyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[3-(2-ethoxyphenyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 120529739) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is 1-[3-(2-ethoxyphenyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-ethoxyphenyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID120529739
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name1-[3-(2-ethoxyphenyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCOc1ccccc1-c1cccc(C(=O)N2CCC(F)(C(=O)O)C2)c1
InChIInChI=1S/C20H20FNO4/c1-2-26-17-9-4-3-8-16(17)14-6-5-7-15(12-14)18(23)22-11-10-20(21,13-22)19(24)25/h3-9,12H,2,10-11,13H2,1H3,(H,24,25)
InChIKeyTZICPCYIHXWWLZ-UHFFFAOYSA-N
XLogP3.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethoxyphenyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2-ethoxyphenyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 120529739) is 1-[3-(2-ethoxyphenyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2-ethoxyphenyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2-ethoxyphenyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid is CCOc1ccccc1-c1cccc(C(=O)N2CCC(F)(C(=O)O)C2)c1.
What is the InChIKey of 1-[3-(2-ethoxyphenyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is TZICPCYIHXWWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-2-26-17-9-4-3-8-16(17)14-6-5-7-15(12-14)18(23)22-11-10-20(21,13-22)19(24)25/h3-9,12H,2,10-11,13H2,1H3,(H,24,25).
What are the key properties of 1-[3-(2-ethoxyphenyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[3-(2-ethoxyphenyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 357.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethoxyphenyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).