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

C9H11F3N2O5 — CID 68804151

IUPACethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cc(CN)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H10N2O3.C2HF3O2/c1-2-11-7(10)6-3-5(4-8)12-9-6;3-2(4,5)1(6)7/h3H,2,4,8H2,1H3;(H,6,7)
InChIKeyUYEJALUZYCJEKP-UHFFFAOYSA-N
MW284.19 g/mol
LogP0.94
Rot. Bonds3

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

ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 68804151) has the molecular formula C9H11F3N2O5 and a molecular weight of 284.19 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID68804151
Molecular FormulaC9H11F3N2O5
Molecular Weight284.19 g/mol
Exact Mass284.06
IUPAC Nameethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cc(CN)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H10N2O3.C2HF3O2/c1-2-11-7(10)6-3-5(4-8)12-9-6;3-2(4,5)1(6)7/h3H,2,4,8H2,1H3;(H,6,7)
InChIKeyUYEJALUZYCJEKP-UHFFFAOYSA-N
XLogP0.94
TPSA115.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 68804151) is ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cc(CN)on1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is UYEJALUZYCJEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3.C2HF3O2/c1-2-11-7(10)6-3-5(4-8)12-9-6;3-2(4,5)1(6)7/h3H,2,4,8H2,1H3;(H,6,7).
What are the key properties of ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 284.19 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68804151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).