4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid

C18H16FNO3 — CID 19709465

IUPAC4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(C(=O)c2ccccc2)C(c2ccccc2F)N1
InChIInChI=1S/C18H16FNO3/c19-14-9-5-4-8-12(14)16-13(10-15(20-16)18(22)23)17(21)11-6-2-1-3-7-11/h1-9,13,15-16,20H,10H2,(H,22,23)
InChIKeyBFRXIHBAJYNGDS-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.81
Rot. Bonds4

About 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid

4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 19709465) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID19709465
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(C(=O)c2ccccc2)C(c2ccccc2F)N1
InChIInChI=1S/C18H16FNO3/c19-14-9-5-4-8-12(14)16-13(10-15(20-16)18(22)23)17(21)11-6-2-1-3-7-11/h1-9,13,15-16,20H,10H2,(H,22,23)
InChIKeyBFRXIHBAJYNGDS-UHFFFAOYSA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (CID 19709465) is 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CC(C(=O)c2ccccc2)C(c2ccccc2F)N1.
What is the InChIKey of 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BFRXIHBAJYNGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c19-14-9-5-4-8-12(14)16-13(10-15(20-16)18(22)23)17(21)11-6-2-1-3-7-11/h1-9,13,15-16,20H,10H2,(H,22,23).
What are the key properties of 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19709465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).