ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid

C8H10F3N3O5 — CID 46856489

IUPACethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1nnc(CN)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H9N3O3.C2HF3O2/c1-2-11-6(10)5-9-8-4(3-7)12-5;3-2(4,5)1(6)7/h2-3,7H2,1H3;(H,6,7)
InChIKeyDWNHEOATMIJKLV-UHFFFAOYSA-N
MW285.18 g/mol
LogP0.34
Rot. Bonds3

About ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid

ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 46856489) has the molecular formula C8H10F3N3O5 and a molecular weight of 285.18 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID46856489
Molecular FormulaC8H10F3N3O5
Molecular Weight285.18 g/mol
Exact Mass285.06
IUPAC Nameethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1nnc(CN)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H9N3O3.C2HF3O2/c1-2-11-6(10)5-9-8-4(3-7)12-5;3-2(4,5)1(6)7/h2-3,7H2,1H3;(H,6,7)
InChIKeyDWNHEOATMIJKLV-UHFFFAOYSA-N
XLogP0.34
TPSA128.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate
CID 131969481
ethyl 5-[(2,6-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619256
ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate
CID 112619344
ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960778
ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619358
ethyl 5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 16767504
ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate
CID 118374926
ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 68804151
ethyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619354
ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619281
ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate
CID 2815834
ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate
CID 90779442

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid (CID 46856489) is ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1nnc(CN)o1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is DWNHEOATMIJKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3.C2HF3O2/c1-2-11-6(10)5-9-8-4(3-7)12-5;3-2(4,5)1(6)7/h2-3,7H2,1H3;(H,6,7).
What are the key properties of ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 285.18 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46856489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).