5-[2-(dimethylamino)-5-fluorophenyl]pyrrolidine-3-carboxylic acid

C13H17FN2O2 — CID 117383854

IUPAC5-[2-(dimethylamino)-5-fluorophenyl]pyrrolidine-3-carboxylic acid
SMILESCN(C)c1ccc(F)cc1C1CC(C(=O)O)CN1
InChIInChI=1S/C13H17FN2O2/c1-16(2)12-4-3-9(14)6-10(12)11-5-8(7-15-11)13(17)18/h3-4,6,8,11,15H,5,7H2,1-2H3,(H,17,18)
InChIKeyNSJJWBKUQXDBJI-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.63
Rot. Bonds3

About 5-[2-(dimethylamino)-5-fluorophenyl]pyrrolidine-3-carboxylic acid

5-[2-(dimethylamino)-5-fluorophenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117383854) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 5-[2-(dimethylamino)-5-fluorophenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(dimethylamino)-5-fluorophenyl]pyrrolidine-3-carboxylic acid
PubChem CID117383854
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name5-[2-(dimethylamino)-5-fluorophenyl]pyrrolidine-3-carboxylic acid
SMILESCN(C)c1ccc(F)cc1C1CC(C(=O)O)CN1
InChIInChI=1S/C13H17FN2O2/c1-16(2)12-4-3-9(14)6-10(12)11-5-8(7-15-11)13(17)18/h3-4,6,8,11,15H,5,7H2,1-2H3,(H,17,18)
InChIKeyNSJJWBKUQXDBJI-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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)-5-fluorophenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[2-(dimethylamino)-5-fluorophenyl]pyrrolidine-3-carboxylic acid (CID 117383854) is 5-[2-(dimethylamino)-5-fluorophenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(dimethylamino)-5-fluorophenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[2-(dimethylamino)-5-fluorophenyl]pyrrolidine-3-carboxylic acid is CN(C)c1ccc(F)cc1C1CC(C(=O)O)CN1.
What is the InChIKey of 5-[2-(dimethylamino)-5-fluorophenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NSJJWBKUQXDBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-16(2)12-4-3-9(14)6-10(12)11-5-8(7-15-11)13(17)18/h3-4,6,8,11,15H,5,7H2,1-2H3,(H,17,18).
What are the key properties of 5-[2-(dimethylamino)-5-fluorophenyl]pyrrolidine-3-carboxylic acid?
5-[2-(dimethylamino)-5-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-[2-(dimethylamino)-5-fluorophenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117383854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).