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

C9H13F3N2O3 — CID 55150448

IUPAC1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)C1)NCC(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c10-9(11,12)5-13-7(15)4-14-2-1-6(3-14)8(16)17/h6H,1-5H2,(H,13,15)(H,16,17)
InChIKeyHUBBEFBRDXYYQJ-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.07
Rot. Bonds4

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

1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 55150448) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID55150448
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)C1)NCC(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c10-9(11,12)5-13-7(15)4-14-2-1-6(3-14)8(16)17/h6H,1-5H2,(H,13,15)(H,16,17)
InChIKeyHUBBEFBRDXYYQJ-UHFFFAOYSA-N
XLogP0.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.07
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]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid (CID 55150448) is 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid is O=C(CN1CCC(C(=O)O)C1)NCC(F)(F)F.
What is the InChIKey of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HUBBEFBRDXYYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c10-9(11,12)5-13-7(15)4-14-2-1-6(3-14)8(16)17/h6H,1-5H2,(H,13,15)(H,16,17).
What are the key properties of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid?
1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 254.21 g/mol, XLogP of 0.07, 4 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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55150448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).