5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid

C13H16FNO2 — CID 117346736

IUPAC5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc(C2CC(C(=O)O)CN2)ccc1F
InChIInChI=1S/C13H16FNO2/c1-2-8-5-9(3-4-11(8)14)12-6-10(7-15-12)13(16)17/h3-5,10,12,15H,2,6-7H2,1H3,(H,16,17)
InChIKeyXWYSBSMOBJEICB-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.12
Rot. Bonds3

About 5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid

5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117346736) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID117346736
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc(C2CC(C(=O)O)CN2)ccc1F
InChIInChI=1S/C13H16FNO2/c1-2-8-5-9(3-4-11(8)14)12-6-10(7-15-12)13(16)17/h3-5,10,12,15H,2,6-7H2,1H3,(H,16,17)
InChIKeyXWYSBSMOBJEICB-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 117346736) is 5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid is CCc1cc(C2CC(C(=O)O)CN2)ccc1F.
What is the InChIKey of 5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XWYSBSMOBJEICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-2-8-5-9(3-4-11(8)14)12-6-10(7-15-12)13(16)17/h3-5,10,12,15H,2,6-7H2,1H3,(H,16,17).
What are the key properties of 5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid?
5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 237.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117346736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).