4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid

C13H16FNO2 — CID 114834622

IUPAC4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1(Cc2cccc(F)c2)CNCC1C(=O)O
InChIInChI=1S/C13H16FNO2/c1-13(8-15-7-11(13)12(16)17)6-9-3-2-4-10(14)5-9/h2-5,11,15H,6-8H2,1H3,(H,16,17)
InChIKeyANOGASJGRDDDFG-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.68
Rot. Bonds3

About 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid

4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114834622) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114834622
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1(Cc2cccc(F)c2)CNCC1C(=O)O
InChIInChI=1S/C13H16FNO2/c1-13(8-15-7-11(13)12(16)17)6-9-3-2-4-10(14)5-9/h2-5,11,15H,6-8H2,1H3,(H,16,17)
InChIKeyANOGASJGRDDDFG-UHFFFAOYSA-N
XLogP1.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-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 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid (CID 114834622) is 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid is CC1(Cc2cccc(F)c2)CNCC1C(=O)O.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ANOGASJGRDDDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-13(8-15-7-11(13)12(16)17)6-9-3-2-4-10(14)5-9/h2-5,11,15H,6-8H2,1H3,(H,16,17).
What are the key properties of 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 237.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114834622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).