(2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate

C13H11F3N3O3+ — CID 154943795

IUPAC(2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate
SMILESN[C@@H](C[n+]1ccc2ccccc2n1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C13H11F3N3O3/c14-13(15,16)12(21)22-11(20)9(17)7-19-6-5-8-3-1-2-4-10(8)18-19/h1-6,9H,7,17H2/q+1/t9-/m0/s1
InChIKeyKFWDIFWWKJTVCO-VIFPVBQESA-N
MW314.24 g/mol
LogP0.48
Rot. Bonds3

About (2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate

(2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate (PubChem CID 154943795) has the molecular formula C13H11F3N3O3+ and a molecular weight of 314.24 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate
PubChem CID154943795
Molecular FormulaC13H11F3N3O3+
Molecular Weight314.24 g/mol
Exact Mass314.07
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate
SMILESN[C@@H](C[n+]1ccc2ccccc2n1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C13H11F3N3O3/c14-13(15,16)12(21)22-11(20)9(17)7-19-6-5-8-3-1-2-4-10(8)18-19/h1-6,9H,7,17H2/q+1/t9-/m0/s1
InChIKeyKFWDIFWWKJTVCO-VIFPVBQESA-N
XLogP0.48
TPSA86.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

cinnolin-2-ium-2-ylmethyl hydrogen sulfate
CID 149401801
[(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium
CID 162778783
4-cinnolin-2-ium-2-ylbutane-2-sulfonate
CID 151644958
benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide
CID 175154509
2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide
CID 156780707
(2,2-diphenylacetyl) 2,2,2-trifluoroacetate
CID 90806086
quinolin-3-yl 2,2,2-trifluoroacetate
CID 70210319
cinnolin-3-yl 2,2,2-trifluoroacetate
CID 156790490
(4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid
CID 154053458
2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium
CID 162778773
ethyl 2-amino-3-quinolin-2-ylpropanoate
CID 5002488
[(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
CID 156858623

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate (CID 154943795) is (2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate is N[C@@H](C[n+]1ccc2ccccc2n1)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate?
The InChIKey is KFWDIFWWKJTVCO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H11F3N3O3/c14-13(15,16)12(21)22-11(20)9(17)7-19-6-5-8-3-1-2-4-10(8)18-19/h1-6,9H,7,17H2/q+1/t9-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate?
(2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate has a molecular weight of 314.24 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate is sourced from PubChem (CID 154943795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).