1-(2-chlorofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H9ClF3NO4 — CID 106683467

IUPAC1-(2-chlorofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1ccoc1Cl)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H9ClF3NO4/c12-7-6(1-4-20-7)8(17)16-3-2-10(5-16,9(18)19)11(13,14)15/h1,4H,2-3,5H2,(H,18,19)
InChIKeyYDQPXHBWCACRMP-UHFFFAOYSA-N
MW311.64 g/mol
LogP2.41
Rot. Bonds2

About 1-(2-chlorofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-chlorofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 106683467) has the molecular formula C11H9ClF3NO4 and a molecular weight of 311.64 g/mol. Its IUPAC name is 1-(2-chlorofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chlorofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID106683467
Molecular FormulaC11H9ClF3NO4
Molecular Weight311.64 g/mol
Exact Mass311.02
IUPAC Name1-(2-chlorofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1ccoc1Cl)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H9ClF3NO4/c12-7-6(1-4-20-7)8(17)16-3-2-10(5-16,9(18)19)11(13,14)15/h1,4H,2-3,5H2,(H,18,19)
InChIKeyYDQPXHBWCACRMP-UHFFFAOYSA-N
XLogP2.41
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.64
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-chlorofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 106683467) is 1-(2-chlorofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chlorofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chlorofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(c1ccoc1Cl)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-chlorofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YDQPXHBWCACRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO4/c12-7-6(1-4-20-7)8(17)16-3-2-10(5-16,9(18)19)11(13,14)15/h1,4H,2-3,5H2,(H,18,19).
What are the key properties of 1-(2-chlorofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-chlorofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 311.64 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorofuran-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106683467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).