4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid

C12H12FNO4 — CID 166790516

IUPAC4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)CC1c1ccccc1F
InChIInChI=1S/C12H12FNO4/c13-10-4-2-1-3-7(10)8-5-14(12(17)18)6-9(8)11(15)16/h1-4,8-9H,5-6H2,(H,15,16)(H,17,18)
InChIKeyGQIGKZKSOIWILY-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.60
Rot. Bonds2

About 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid

4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid (PubChem CID 166790516) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid
PubChem CID166790516
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)CC1c1ccccc1F
InChIInChI=1S/C12H12FNO4/c13-10-4-2-1-3-7(10)8-5-14(12(17)18)6-9(8)11(15)16/h1-4,8-9H,5-6H2,(H,15,16)(H,17,18)
InChIKeyGQIGKZKSOIWILY-UHFFFAOYSA-N
XLogP1.60
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid (CID 166790516) is 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid is O=C(O)C1CN(C(=O)O)CC1c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is GQIGKZKSOIWILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c13-10-4-2-1-3-7(10)8-5-14(12(17)18)6-9(8)11(15)16/h1-4,8-9H,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid?
4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 253.23 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 166790516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).