(2,5-dioxopyrrolidin-1-yl) (2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C11H13F3N2O5 — CID 71623421

IUPAC(2,5-dioxopyrrolidin-1-yl) (2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCC(C)[C@@H](NC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H13F3N2O5/c1-5(2)8(15-10(20)11(12,13)14)9(19)21-16-6(17)3-4-7(16)18/h5,8H,3-4H2,1-2H3,(H,15,20)/t8-/m1/s1
InChIKeyGJXSOCPIVZYOAU-MRVPVSSYSA-N
MW310.23 g/mol
LogP0.30
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) (2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

(2,5-dioxopyrrolidin-1-yl) (2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 71623421) has the molecular formula C11H13F3N2O5 and a molecular weight of 310.23 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID71623421
Molecular FormulaC11H13F3N2O5
Molecular Weight310.23 g/mol
Exact Mass310.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCC(C)[C@@H](NC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H13F3N2O5/c1-5(2)8(15-10(20)11(12,13)14)9(19)21-16-6(17)3-4-7(16)18/h5,8H,3-4H2,1-2H3,(H,15,20)/t8-/m1/s1
InChIKeyGJXSOCPIVZYOAU-MRVPVSSYSA-N
XLogP0.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 71623421) is (2,5-dioxopyrrolidin-1-yl) (2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CC(C)[C@@H](NC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is GJXSOCPIVZYOAU-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13F3N2O5/c1-5(2)8(15-10(20)11(12,13)14)9(19)21-16-6(17)3-4-7(16)18/h5,8H,3-4H2,1-2H3,(H,15,20)/t8-/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
(2,5-dioxopyrrolidin-1-yl) (2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 310.23 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 71623421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).