1-(2-ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid

C13H22FNO3 — CID 119259198

IUPAC1-(2-ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCCCC(CC)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H22FNO3/c1-3-5-6-10(4-2)11(16)15-8-7-13(14,9-15)12(17)18/h10H,3-9H2,1-2H3,(H,17,18)
InChIKeyAZRBVRXIGIRGKO-UHFFFAOYSA-N
MW259.32 g/mol
LogP2.23
Rot. Bonds6

About 1-(2-ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(2-ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259198) has the molecular formula C13H22FNO3 and a molecular weight of 259.32 g/mol. Its IUPAC name is 1-(2-ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259198
Molecular FormulaC13H22FNO3
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Name1-(2-ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCCCC(CC)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H22FNO3/c1-3-5-6-10(4-2)11(16)15-8-7-13(14,9-15)12(17)18/h10H,3-9H2,1-2H3,(H,17,18)
InChIKeyAZRBVRXIGIRGKO-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119259198) is 1-(2-ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid is CCCCC(CC)C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(2-ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is AZRBVRXIGIRGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO3/c1-3-5-6-10(4-2)11(16)15-8-7-13(14,9-15)12(17)18/h10H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(2-ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 259.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).