5-[4-(dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid

C13H17FN2O2 — CID 117383855

IUPAC5-[4-(dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid
SMILESCN(C)c1ccc(C2CC(C(=O)O)CN2)cc1F
InChIInChI=1S/C13H17FN2O2/c1-16(2)12-4-3-8(5-10(12)14)11-6-9(7-15-11)13(17)18/h3-5,9,11,15H,6-7H2,1-2H3,(H,17,18)
InChIKeyYNSHQIVVDFNQJZ-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.63
Rot. Bonds3

About 5-[4-(dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid

5-[4-(dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117383855) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 5-[4-(dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid
PubChem CID117383855
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name5-[4-(dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid
SMILESCN(C)c1ccc(C2CC(C(=O)O)CN2)cc1F
InChIInChI=1S/C13H17FN2O2/c1-16(2)12-4-3-8(5-10(12)14)11-6-9(7-15-11)13(17)18/h3-5,9,11,15H,6-7H2,1-2H3,(H,17,18)
InChIKeyYNSHQIVVDFNQJZ-UHFFFAOYSA-N
XLogP1.63
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[4-(dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid (CID 117383855) is 5-[4-(dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[4-(dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid is CN(C)c1ccc(C2CC(C(=O)O)CN2)cc1F.
What is the InChIKey of 5-[4-(dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YNSHQIVVDFNQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-16(2)12-4-3-8(5-10(12)14)11-6-9(7-15-11)13(17)18/h3-5,9,11,15H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 5-[4-(dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid?
5-[4-(dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117383855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).