3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate

C14H15F3N3O5+ — CID 154673820

IUPAC3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.Cc1noc(-c2cc[n+](CCC(=O)O)cc2)n1
InChIInChI=1S/C11H11N3O3.C3H3F3O2/c1-8-12-11(17-13-8)9-2-5-14(6-3-9)7-4-10(15)16;1-8-2(7)3(4,5)6/h2-3,5-6H,4,7H2,1H3;1H3/p+1
InChIKeyBZDIQQMTHVBIHW-UHFFFAOYSA-O
MW362.28 g/mol
LogP1.53
Rot. Bonds4

About 3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate

3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate (PubChem CID 154673820) has the molecular formula C14H15F3N3O5+ and a molecular weight of 362.28 g/mol. Its IUPAC name is 3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate
PubChem CID154673820
Molecular FormulaC14H15F3N3O5+
Molecular Weight362.28 g/mol
Exact Mass362.10
IUPAC Name3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.Cc1noc(-c2cc[n+](CCC(=O)O)cc2)n1
InChIInChI=1S/C11H11N3O3.C3H3F3O2/c1-8-12-11(17-13-8)9-2-5-14(6-3-9)7-4-10(15)16;1-8-2(7)3(4,5)6/h2-3,5-6H,4,7H2,1H3;1H3/p+1
InChIKeyBZDIQQMTHVBIHW-UHFFFAOYSA-O
XLogP1.53
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride
CID 15305748
methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 172533149
N-[(5-bromothiophen-2-yl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 33172541
3-methyl-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 91136063
4-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
CID 3692407
N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino]pentanamide
CID 74078087
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 32991282
N-(2-ethyl-2-hydroxybutyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 111463535
4,4,4-trifluoro-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butanamide
CID 53098243
4-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]butanoic acid
CID 22902402
3-methyl-5-pyridin-4-yl-1,2,4-oxadiazole
CID 21025706
methyl 2-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetate
CID 59921690

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate (CID 154673820) is 3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate is COC(=O)C(F)(F)F.Cc1noc(-c2cc[n+](CCC(=O)O)cc2)n1.
What is the InChIKey of 3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate?
The InChIKey is BZDIQQMTHVBIHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11N3O3.C3H3F3O2/c1-8-12-11(17-13-8)9-2-5-14(6-3-9)7-4-10(15)16;1-8-2(7)3(4,5)6/h2-3,5-6H,4,7H2,1H3;1H3/p+1.
What are the key properties of 3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate?
3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate has a molecular weight of 362.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 154673820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).