[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate

C12H17F3N2O5 — CID 10496332

IUPAC[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCC(C)[C@H]([NH3+])C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H16N2O3.C2HF3O2/c1-4(2)7(11)8(13)6-5(3)9(14)12-10(6)15;3-2(4,5)1(6)7/h4-7H,11H2,1-3H3,(H,12,14,15);(H,6,7)/t5-,6+,7-;/m0./s1
InChIKeyARTMOFUDTCCBSZ-UHRUZOLSSA-N
MW326.27 g/mol
LogP-1.97
Rot. Bonds3

About [(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate

[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 10496332) has the molecular formula C12H17F3N2O5 and a molecular weight of 326.27 g/mol. Its IUPAC name is [(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate
PubChem CID10496332
Molecular FormulaC12H17F3N2O5
Molecular Weight326.27 g/mol
Exact Mass326.11
IUPAC Name[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCC(C)[C@H]([NH3+])C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H16N2O3.C2HF3O2/c1-4(2)7(11)8(13)6-5(3)9(14)12-10(6)15;3-2(4,5)1(6)7/h4-7H,11H2,1-3H3,(H,12,14,15);(H,6,7)/t5-,6+,7-;/m0./s1
InChIKeyARTMOFUDTCCBSZ-UHRUZOLSSA-N
XLogP-1.97
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 5-1.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Lysyl succinimide
CID 129822223
(3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione
CID 59752809
tert-butyl N-[1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-4,4,4-trifluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 59752847
(3R,4S)-3-(2-amino-4,4,4-trifluoro-3-methylbutanoyl)-1,4-dimethylpyrrolidine-2,5-dione;hydrochloride
CID 162327213
3-methyl-2-[(2S)-pyrrolidine-2-carbonyl]butanamide;2,2,2-trifluoroacetic acid
CID 174595246
(3R,4S)-3-((S)-2-Amino-3-methylbutanoyl)-4-methylpyrrolidine-2,5-dione
CID 10496333
(3R,4S)-3-[(2S)-2-(tert-butoxycarbonyl)amino-3-methylbutanoyl]-4-methyl-2,5-pyrrolidinedione
CID 14287474
(3R,4S)-3-(2-amino-2-cyclobutylacetyl)-4-methylpyrrolidine-2,5-dione
CID 45093777
(3R,4S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-4-methylpyrrolidine-2,5-dione
CID 59681923
(3R,4S)-3-[(2S)-2-amino-2-cyclopentylacetyl]-4-methylpyrrolidine-2,5-dione
CID 59681928
(3R,4S)-3-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-2,5-dione
CID 59681957
(3R,4S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-4-methylpyrrolidine-2,5-dione
CID 59681960

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate (CID 10496332) is [(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate is CC(C)[C@H]([NH3+])C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is ARTMOFUDTCCBSZ-UHRUZOLSSA-N. The full InChI is InChI=1S/C10H16N2O3.C2HF3O2/c1-4(2)7(11)8(13)6-5(3)9(14)12-10(6)15;3-2(4,5)1(6)7/h4-7H,11H2,1-3H3,(H,12,14,15);(H,6,7)/t5-,6+,7-;/m0./s1.
What are the key properties of [(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate?
[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 326.27 g/mol, XLogP of -1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10496332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).