5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid

C7H6F3NO4 — CID 3016456

IUPAC5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C7H6F3NO4/c8-7(9,10)6(15)11-3(5(13)14)1-2-4(11)12/h3H,1-2H2,(H,13,14)
InChIKeyOACPNTTXGYKMDU-UHFFFAOYSA-N
MW225.12 g/mol
LogP0.15
Rot. Bonds1

About 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid

5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 3016456) has the molecular formula C7H6F3NO4 and a molecular weight of 225.12 g/mol. Its IUPAC name is 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
PubChem CID3016456
Molecular FormulaC7H6F3NO4
Molecular Weight225.12 g/mol
Exact Mass225.02
IUPAC Name5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C7H6F3NO4/c8-7(9,10)6(15)11-3(5(13)14)1-2-4(11)12/h3H,1-2H2,(H,13,14)
InChIKeyOACPNTTXGYKMDU-UHFFFAOYSA-N
XLogP0.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.12
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid (CID 3016456) is 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCC(=O)N1C(=O)C(F)(F)F.
What is the InChIKey of 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OACPNTTXGYKMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO4/c8-7(9,10)6(15)11-3(5(13)14)1-2-4(11)12/h3H,1-2H2,(H,13,14).
What are the key properties of 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid?
5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 225.12 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3016456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).