1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C12H19F3N2O3 — CID 106984579

IUPAC1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(CC(=O)NCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-8(2)11(10(19)20)3-4-17(7-11)5-9(18)16-6-12(13,14)15/h8H,3-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyHSFPHVNJTRDZMN-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.10
Rot. Bonds5

About 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984579) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984579
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(CC(=O)NCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-8(2)11(10(19)20)3-4-17(7-11)5-9(18)16-6-12(13,14)15/h8H,3-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyHSFPHVNJTRDZMN-UHFFFAOYSA-N
XLogP1.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984579) is 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(CC(=O)NCC(F)(F)F)C1.
What is the InChIKey of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is HSFPHVNJTRDZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-8(2)11(10(19)20)3-4-17(7-11)5-9(18)16-6-12(13,14)15/h8H,3-7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).