1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid

C12H15F3N2O4 — CID 63033005

IUPAC1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)C1
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)6-17-5-8(3-9(17)18)10(19)16-2-1-7(4-16)11(20)21/h7-8H,1-6H2,(H,20,21)
InChIKeyFUZLQUVRCWGHOI-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.33
Rot. Bonds3

About 1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid

1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 63033005) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID63033005
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)C1
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)6-17-5-8(3-9(17)18)10(19)16-2-1-7(4-16)11(20)21/h7-8H,1-6H2,(H,20,21)
InChIKeyFUZLQUVRCWGHOI-UHFFFAOYSA-N
XLogP0.33
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 63033005) is 1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)C1.
What is the InChIKey of 1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FUZLQUVRCWGHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c13-12(14,15)6-17-5-8(3-9(17)18)10(19)16-2-1-7(4-16)11(20)21/h7-8H,1-6H2,(H,20,21).
What are the key properties of 1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 308.26 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63033005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).