(2,5-dioxopyrrolidin-1-yl) (2S)-4-[methoxy(methyl)amino]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C12H14F3N3O7 — CID 25138919

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-4-[methoxy(methyl)amino]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCON(C)C(=O)C[C@H](NC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H14F3N3O7/c1-17(24-2)9(21)5-6(16-11(23)12(13,14)15)10(22)25-18-7(19)3-4-8(18)20/h6H,3-5H2,1-2H3,(H,16,23)/t6-/m0/s1
InChIKeyBDVWQFIUIVIFEL-LURJTMIESA-N
MW369.25 g/mol
LogP-0.95
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) (2S)-4-[methoxy(methyl)amino]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-4-[methoxy(methyl)amino]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 25138919) has the molecular formula C12H14F3N3O7 and a molecular weight of 369.25 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-4-[methoxy(methyl)amino]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-4-[methoxy(methyl)amino]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID25138919
Molecular FormulaC12H14F3N3O7
Molecular Weight369.25 g/mol
Exact Mass369.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-4-[methoxy(methyl)amino]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCON(C)C(=O)C[C@H](NC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H14F3N3O7/c1-17(24-2)9(21)5-6(16-11(23)12(13,14)15)10(22)25-18-7(19)3-4-8(18)20/h6H,3-5H2,1-2H3,(H,16,23)/t6-/m0/s1
InChIKeyBDVWQFIUIVIFEL-LURJTMIESA-N
XLogP-0.95
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-4-[methoxy(methyl)amino]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-4-[methoxy(methyl)amino]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 25138919) is (2,5-dioxopyrrolidin-1-yl) (2S)-4-[methoxy(methyl)amino]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-4-[methoxy(methyl)amino]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-4-[methoxy(methyl)amino]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CON(C)C(=O)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) (2S)-4-[methoxy(methyl)amino]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is BDVWQFIUIVIFEL-LURJTMIESA-N. The full InChI is InChI=1S/C12H14F3N3O7/c1-17(24-2)9(21)5-6(16-11(23)12(13,14)15)10(22)25-18-7(19)3-4-8(18)20/h6H,3-5H2,1-2H3,(H,16,23)/t6-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-4-[methoxy(methyl)amino]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-4-[methoxy(methyl)amino]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 369.25 g/mol, XLogP of -0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-4-[methoxy(methyl)amino]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 25138919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).