3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate

C16H21F3N4O7 — CID 163685190

IUPAC3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESCN(NC(=O)c1cc[n+](CCC(=O)O)nc1)C(=O)OC(C)(C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H20N4O5.C2HF3O2/c1-14(2,3)23-13(22)17(4)16-12(21)10-5-7-18(15-9-10)8-6-11(19)20;3-2(4,5)1(6)7/h5,7,9H,6,8H2,1-4H3,(H-,15,16,19,20,21);(H,6,7)
InChIKeySSIDBIRIUMLCSS-UHFFFAOYSA-N
MW438.36 g/mol
LogP-0.35
Rot. Bonds4

About 3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate

3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (PubChem CID 163685190) has the molecular formula C16H21F3N4O7 and a molecular weight of 438.36 g/mol. Its IUPAC name is 3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
PubChem CID163685190
Molecular FormulaC16H21F3N4O7
Molecular Weight438.36 g/mol
Exact Mass438.14
IUPAC Name3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESCN(NC(=O)c1cc[n+](CCC(=O)O)nc1)C(=O)OC(C)(C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H20N4O5.C2HF3O2/c1-14(2,3)23-13(22)17(4)16-12(21)10-5-7-18(15-9-10)8-6-11(19)20;3-2(4,5)1(6)7/h5,7,9H,6,8H2,1-4H3,(H-,15,16,19,20,21);(H,6,7)
InChIKeySSIDBIRIUMLCSS-UHFFFAOYSA-N
XLogP-0.35
TPSA152.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (CID 163685190) is 3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is CN(NC(=O)c1cc[n+](CCC(=O)O)nc1)C(=O)OC(C)(C)C.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is SSIDBIRIUMLCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5.C2HF3O2/c1-14(2,3)23-13(22)17(4)16-12(21)10-5-7-18(15-9-10)8-6-11(19)20;3-2(4,5)1(6)7/h5,7,9H,6,8H2,1-4H3,(H-,15,16,19,20,21);(H,6,7).
What are the key properties of 3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate has a molecular weight of 438.36 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 163685190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).