1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C18H18FNO2 — CID 12922301

IUPAC1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)CC1c1ccc(F)cc1
InChIInChI=1S/C18H18FNO2/c19-15-8-6-14(7-9-15)16-11-20(12-17(16)18(21)22)10-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,21,22)
InChIKeyPBJFFDZRBFEUPB-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.13
Rot. Bonds4

About 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 12922301) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID12922301
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Name1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)CC1c1ccc(F)cc1
InChIInChI=1S/C18H18FNO2/c19-15-8-6-14(7-9-15)16-11-20(12-17(16)18(21)22)10-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,21,22)
InChIKeyPBJFFDZRBFEUPB-UHFFFAOYSA-N
XLogP3.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 12922301) is 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccccc2)CC1c1ccc(F)cc1.
What is the InChIKey of 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PBJFFDZRBFEUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2/c19-15-8-6-14(7-9-15)16-11-20(12-17(16)18(21)22)10-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,21,22).
What are the key properties of 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 12922301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).