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

C11H18FNO3 — CID 115731709

IUPAC1-(2-ethylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCC(CC)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C11H18FNO3/c1-3-8(4-2)9(14)13-6-5-11(12,7-13)10(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyFKRBBWKKSINUSI-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.45
Rot. Bonds4

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

1-(2-ethylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 115731709) has the molecular formula C11H18FNO3 and a molecular weight of 231.27 g/mol. Its IUPAC name is 1-(2-ethylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID115731709
Molecular FormulaC11H18FNO3
Molecular Weight231.27 g/mol
Exact Mass231.13
IUPAC Name1-(2-ethylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCC(CC)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C11H18FNO3/c1-3-8(4-2)9(14)13-6-5-11(12,7-13)10(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyFKRBBWKKSINUSI-UHFFFAOYSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 115731709) is 1-(2-ethylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid is CCC(CC)C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(2-ethylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is FKRBBWKKSINUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO3/c1-3-8(4-2)9(14)13-6-5-11(12,7-13)10(15)16/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-ethylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(2-ethylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 231.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115731709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).