2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid

C12H17F3N2O4 — CID 60831352

IUPAC2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O4/c1-7(2)17(5-10(19)20)11(21)8-3-9(18)16(4-8)6-12(13,14)15/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyRYIKJKIMBRFEHW-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.72
Rot. Bonds5

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

2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid (PubChem CID 60831352) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid
PubChem CID60831352
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O4/c1-7(2)17(5-10(19)20)11(21)8-3-9(18)16(4-8)6-12(13,14)15/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyRYIKJKIMBRFEHW-UHFFFAOYSA-N
XLogP0.72
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid (CID 60831352) is 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid?
The InChIKey is RYIKJKIMBRFEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-7(2)17(5-10(19)20)11(21)8-3-9(18)16(4-8)6-12(13,14)15/h7-8H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid?
2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid has a molecular weight of 310.27 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60831352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).