1-(3,5-dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid

C13H22FNO3 — CID 119258141

IUPAC1-(3,5-dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)CC(C)CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H22FNO3/c1-9(2)6-10(3)7-11(16)15-5-4-13(14,8-15)12(17)18/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyZKPURKJGOZRYCH-UHFFFAOYSA-N
MW259.32 g/mol
LogP2.08
Rot. Bonds5

About 1-(3,5-dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(3,5-dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258141) has the molecular formula C13H22FNO3 and a molecular weight of 259.32 g/mol. Its IUPAC name is 1-(3,5-dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258141
Molecular FormulaC13H22FNO3
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Name1-(3,5-dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)CC(C)CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H22FNO3/c1-9(2)6-10(3)7-11(16)15-5-4-13(14,8-15)12(17)18/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyZKPURKJGOZRYCH-UHFFFAOYSA-N
XLogP2.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,5-dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119258141) is 1-(3,5-dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid is CC(C)CC(C)CC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(3,5-dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is ZKPURKJGOZRYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO3/c1-9(2)6-10(3)7-11(16)15-5-4-13(14,8-15)12(17)18/h9-10H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 1-(3,5-dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(3,5-dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 259.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).