2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid

C12H11FN2O2 — CID 126482568

IUPAC2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESN#Cc1ccc(C2CCCN2C(=O)O)cc1F
InChIInChI=1S/C12H11FN2O2/c13-10-6-8(3-4-9(10)7-14)11-2-1-5-15(11)12(16)17/h3-4,6,11H,1-2,5H2,(H,16,17)
InChIKeyGPSNAENITLWQIP-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.51
Rot. Bonds1

About 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid

2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 126482568) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid
PubChem CID126482568
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESN#Cc1ccc(C2CCCN2C(=O)O)cc1F
InChIInChI=1S/C12H11FN2O2/c13-10-6-8(3-4-9(10)7-14)11-2-1-5-15(11)12(16)17/h3-4,6,11H,1-2,5H2,(H,16,17)
InChIKeyGPSNAENITLWQIP-UHFFFAOYSA-N
XLogP2.51
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid (CID 126482568) is 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid is N#Cc1ccc(C2CCCN2C(=O)O)cc1F.
What is the InChIKey of 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is GPSNAENITLWQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c13-10-6-8(3-4-9(10)7-14)11-2-1-5-15(11)12(16)17/h3-4,6,11H,1-2,5H2,(H,16,17).
What are the key properties of 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid?
2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 234.23 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126482568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).