methyl (2S)-2-amino-4-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate

C14H15F3N4O5 — CID 158013544

IUPACmethyl (2S)-2-amino-4-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate
SMILESCOC(=O)[C@@H](N)CC[n+]1ccc(-c2ncco2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H15N4O3.C2HF3O2/c1-18-12(17)10(13)3-6-16-5-2-9(8-15-16)11-14-4-7-19-11;3-2(4,5)1(6)7/h2,4-5,7-8,10H,3,6,13H2,1H3;(H,6,7)/q+1;/p-1/t10-;/m0./s1
InChIKeyJKNWRIHQGYEWKR-PPHPATTJSA-M
MW376.29 g/mol
LogP-0.79
Rot. Bonds5

About methyl (2S)-2-amino-4-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate

methyl (2S)-2-amino-4-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate (PubChem CID 158013544) has the molecular formula C14H15F3N4O5 and a molecular weight of 376.29 g/mol. Its IUPAC name is methyl (2S)-2-amino-4-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-4-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate
PubChem CID158013544
Molecular FormulaC14H15F3N4O5
Molecular Weight376.29 g/mol
Exact Mass376.10
IUPAC Namemethyl (2S)-2-amino-4-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate
SMILESCOC(=O)[C@@H](N)CC[n+]1ccc(-c2ncco2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H15N4O3.C2HF3O2/c1-18-12(17)10(13)3-6-16-5-2-9(8-15-16)11-14-4-7-19-11;3-2(4,5)1(6)7/h2,4-5,7-8,10H,3,6,13H2,1H3;(H,6,7)/q+1;/p-1/t10-;/m0./s1
InChIKeyJKNWRIHQGYEWKR-PPHPATTJSA-M
XLogP-0.79
TPSA135.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-4-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate?
The IUPAC name of methyl (2S)-2-amino-4-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate (CID 158013544) is methyl (2S)-2-amino-4-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl (2S)-2-amino-4-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate?
The canonical SMILES for methyl (2S)-2-amino-4-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate is COC(=O)[C@@H](N)CC[n+]1ccc(-c2ncco2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl (2S)-2-amino-4-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate?
The InChIKey is JKNWRIHQGYEWKR-PPHPATTJSA-M. The full InChI is InChI=1S/C12H15N4O3.C2HF3O2/c1-18-12(17)10(13)3-6-16-5-2-9(8-15-16)11-14-4-7-19-11;3-2(4,5)1(6)7/h2,4-5,7-8,10H,3,6,13H2,1H3;(H,6,7)/q+1;/p-1/t10-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-4-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate?
methyl (2S)-2-amino-4-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate has a molecular weight of 376.29 g/mol, XLogP of -0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-4-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 158013544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).