[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate;tungsten

C11H13F3N3O4W- — CID 24784665

IUPAC[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate;tungsten
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C[C-]=O.O=C([O-])C(F)(F)F.[W]
InChIInChI=1S/C9H12N3O2.C2HF3O2.W/c10-6-7-2-1-4-12(7)9(14)8(11)3-5-13;3-2(4,5)1(6)7;/h7-8H,1-4,11H2;(H,6,7);/q-1;;/t7-,8-;;/m0../s1
InChIKeyCSPMFYWTUQQIIB-FOMWZSOGSA-N
MW492.08 g/mol
LogP-2.09
Rot. Bonds3

About [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate;tungsten

[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate;tungsten (PubChem CID 24784665) has the molecular formula C11H13F3N3O4W- and a molecular weight of 492.08 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate;tungsten.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate;tungsten
PubChem CID24784665
Molecular FormulaC11H13F3N3O4W-
Molecular Weight492.08 g/mol
Exact Mass492.04
IUPAC Name[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate;tungsten
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C[C-]=O.O=C([O-])C(F)(F)F.[W]
InChIInChI=1S/C9H12N3O2.C2HF3O2.W/c10-6-7-2-1-4-12(7)9(14)8(11)3-5-13;3-2(4,5)1(6)7;/h7-8H,1-4,11H2;(H,6,7);/q-1;;/t7-,8-;;/m0../s1
InChIKeyCSPMFYWTUQQIIB-FOMWZSOGSA-N
XLogP-2.09
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.08
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid
CID 69413220
(2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile
CID 11978098
(2R)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 10135083
(2S)-1-[(2S)-2-amino-2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carbonitrile
CID 25233287
(3S)-4-[(2S)-2-cyanopyrrolidin-1-yl]-3-(methylamino)-4-oxobutanamide
CID 71160017
1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile
CID 10014450
(2S)-1-[2-amino-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile
CID 67392154
1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile
CID 58719540
1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile
CID 91003836
[(2S,3R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-methyl-1,5-dioxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-yl]azanium
CID 91935343
(2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 12002638
1-(2-iodoacetyl)pyrrolidine-2-carbonitrile
CID 67599806

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate;tungsten?
The IUPAC name of [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate;tungsten (CID 24784665) is [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate;tungsten.
What is the SMILES notation for [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate;tungsten?
The canonical SMILES for [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate;tungsten is N#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C[C-]=O.O=C([O-])C(F)(F)F.[W].
What is the InChIKey of [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate;tungsten?
The InChIKey is CSPMFYWTUQQIIB-FOMWZSOGSA-N. The full InChI is InChI=1S/C9H12N3O2.C2HF3O2.W/c10-6-7-2-1-4-12(7)9(14)8(11)3-5-13;3-2(4,5)1(6)7;/h7-8H,1-4,11H2;(H,6,7);/q-1;;/t7-,8-;;/m0../s1.
What are the key properties of [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate;tungsten?
[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate;tungsten has a molecular weight of 492.08 g/mol, XLogP of -2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetate;tungsten is sourced from PubChem (CID 24784665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).