methyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate

C11H12F3N3O3 — CID 605295

IUPACmethyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1ccccn1)C(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c1-7(18)16-10(9(19)20-2,11(12,13)14)17-8-5-3-4-6-15-8/h3-6H,1-2H3,(H,15,17)(H,16,18)
InChIKeyKUNWJYSJEOJQBZ-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.06
Rot. Bonds4

About methyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate

methyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate (PubChem CID 605295) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is methyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
PubChem CID605295
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Namemethyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1ccccn1)C(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c1-7(18)16-10(9(19)20-2,11(12,13)14)17-8-5-3-4-6-15-8/h3-6H,1-2H3,(H,15,17)(H,16,18)
InChIKeyKUNWJYSJEOJQBZ-UHFFFAOYSA-N
XLogP1.06
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate?
The IUPAC name of methyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate (CID 605295) is methyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate?
The canonical SMILES for methyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate is COC(=O)C(NC(C)=O)(Nc1ccccn1)C(F)(F)F.
What is the InChIKey of methyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate?
The InChIKey is KUNWJYSJEOJQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-7(18)16-10(9(19)20-2,11(12,13)14)17-8-5-3-4-6-15-8/h3-6H,1-2H3,(H,15,17)(H,16,18).
What are the key properties of methyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate?
methyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate has a molecular weight of 291.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate is sourced from PubChem (CID 605295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).