diethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate

C13H15F3N2O5 — CID 175629208

IUPACdiethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncc(NO)cc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O5/c1-3-22-11(19)9(12(20)23-4-2)10-8(13(14,15)16)5-7(18-21)6-17-10/h5-6,9,18,21H,3-4H2,1-2H3
InChIKeyITSKWQSWEBINEE-UHFFFAOYSA-N
MW336.27 g/mol
LogP2.11
Rot. Bonds6

About diethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate

diethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate (PubChem CID 175629208) has the molecular formula C13H15F3N2O5 and a molecular weight of 336.27 g/mol. Its IUPAC name is diethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate
PubChem CID175629208
Molecular FormulaC13H15F3N2O5
Molecular Weight336.27 g/mol
Exact Mass336.09
IUPAC Namediethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncc(NO)cc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O5/c1-3-22-11(19)9(12(20)23-4-2)10-8(13(14,15)16)5-7(18-21)6-17-10/h5-6,9,18,21H,3-4H2,1-2H3
InChIKeyITSKWQSWEBINEE-UHFFFAOYSA-N
XLogP2.11
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate?
The IUPAC name of diethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate (CID 175629208) is diethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate.
What is the SMILES notation for diethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate?
The canonical SMILES for diethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate is CCOC(=O)C(C(=O)OCC)c1ncc(NO)cc1C(F)(F)F.
What is the InChIKey of diethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate?
The InChIKey is ITSKWQSWEBINEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O5/c1-3-22-11(19)9(12(20)23-4-2)10-8(13(14,15)16)5-7(18-21)6-17-10/h5-6,9,18,21H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate?
diethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate has a molecular weight of 336.27 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[5-(hydroxyamino)-3-(trifluoromethyl)-2-pyridinyl]propanedioate is sourced from PubChem (CID 175629208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).