methyl 2-hydroxy-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethylamino]propanoate

C11H14F3N3O3 — CID 175563487

IUPACmethyl 2-hydroxy-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethylamino]propanoate
SMILESCOC(=O)C(O)CNC(C)c1cnc(C(F)(F)F)cn1
InChIInChI=1S/C11H14F3N3O3/c1-6(15-4-8(18)10(19)20-2)7-3-17-9(5-16-7)11(12,13)14/h3,5-6,8,15,18H,4H2,1-2H3
InChIKeyXUBVQEPVUMJZOM-UHFFFAOYSA-N
MW293.25 g/mol
LogP0.68
Rot. Bonds5

About methyl 2-hydroxy-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethylamino]propanoate

methyl 2-hydroxy-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethylamino]propanoate (PubChem CID 175563487) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethylamino]propanoate
PubChem CID175563487
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Namemethyl 2-hydroxy-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethylamino]propanoate
SMILESCOC(=O)C(O)CNC(C)c1cnc(C(F)(F)F)cn1
InChIInChI=1S/C11H14F3N3O3/c1-6(15-4-8(18)10(19)20-2)7-3-17-9(5-16-7)11(12,13)14/h3,5-6,8,15,18H,4H2,1-2H3
InChIKeyXUBVQEPVUMJZOM-UHFFFAOYSA-N
XLogP0.68
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethylamino]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethylamino]propanoate (CID 175563487) is methyl 2-hydroxy-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethylamino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethylamino]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethylamino]propanoate is COC(=O)C(O)CNC(C)c1cnc(C(F)(F)F)cn1.
What is the InChIKey of methyl 2-hydroxy-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethylamino]propanoate?
The InChIKey is XUBVQEPVUMJZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-6(15-4-8(18)10(19)20-2)7-3-17-9(5-16-7)11(12,13)14/h3,5-6,8,15,18H,4H2,1-2H3.
What are the key properties of methyl 2-hydroxy-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethylamino]propanoate?
methyl 2-hydroxy-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethylamino]propanoate has a molecular weight of 293.25 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]ethylamino]propanoate is sourced from PubChem (CID 175563487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).