5-(2-fluoro-4,6-dimethylphenyl)pyrrolidine-2-carboxylic acid

C13H16FNO2 — CID 106882408

IUPAC5-(2-fluoro-4,6-dimethylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1cc(C)c(C2CCC(C(=O)O)N2)c(F)c1
InChIInChI=1S/C13H16FNO2/c1-7-5-8(2)12(9(14)6-7)10-3-4-11(15-10)13(16)17/h5-6,10-11,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyHZWLGQOPSCWFNQ-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.32
Rot. Bonds2

About 5-(2-fluoro-4,6-dimethylphenyl)pyrrolidine-2-carboxylic acid

5-(2-fluoro-4,6-dimethylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 106882408) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 5-(2-fluoro-4,6-dimethylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluoro-4,6-dimethylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID106882408
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name5-(2-fluoro-4,6-dimethylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1cc(C)c(C2CCC(C(=O)O)N2)c(F)c1
InChIInChI=1S/C13H16FNO2/c1-7-5-8(2)12(9(14)6-7)10-3-4-11(15-10)13(16)17/h5-6,10-11,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyHZWLGQOPSCWFNQ-UHFFFAOYSA-N
XLogP2.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4,6-dimethylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(2-fluoro-4,6-dimethylphenyl)pyrrolidine-2-carboxylic acid (CID 106882408) is 5-(2-fluoro-4,6-dimethylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(2-fluoro-4,6-dimethylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(2-fluoro-4,6-dimethylphenyl)pyrrolidine-2-carboxylic acid is Cc1cc(C)c(C2CCC(C(=O)O)N2)c(F)c1.
What is the InChIKey of 5-(2-fluoro-4,6-dimethylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HZWLGQOPSCWFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-7-5-8(2)12(9(14)6-7)10-3-4-11(15-10)13(16)17/h5-6,10-11,15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 5-(2-fluoro-4,6-dimethylphenyl)pyrrolidine-2-carboxylic acid?
5-(2-fluoro-4,6-dimethylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 237.27 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4,6-dimethylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106882408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).