methyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]amino]butanoate

C12H11F5N2O3 — CID 89445344

IUPACmethyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]amino]butanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C12H11F5N2O3/c1-22-10(21)5-4-9(20)19-8-3-2-7(6-18-8)11(13,14)12(15,16)17/h2-3,6H,4-5H2,1H3,(H,18,19,20)
InChIKeyOPWXZCSRTPHXDU-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.63
Rot. Bonds5

About methyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]amino]butanoate

methyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]amino]butanoate (PubChem CID 89445344) has the molecular formula C12H11F5N2O3 and a molecular weight of 326.22 g/mol. Its IUPAC name is methyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]amino]butanoate
PubChem CID89445344
Molecular FormulaC12H11F5N2O3
Molecular Weight326.22 g/mol
Exact Mass326.07
IUPAC Namemethyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]amino]butanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C12H11F5N2O3/c1-22-10(21)5-4-9(20)19-8-3-2-7(6-18-8)11(13,14)12(15,16)17/h2-3,6H,4-5H2,1H3,(H,18,19,20)
InChIKeyOPWXZCSRTPHXDU-UHFFFAOYSA-N
XLogP2.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]amino]butanoate?
The IUPAC name of methyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]amino]butanoate (CID 89445344) is methyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]amino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]amino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]amino]butanoate is COC(=O)CCC(=O)Nc1ccc(C(F)(F)C(F)(F)F)cn1.
What is the InChIKey of methyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]amino]butanoate?
The InChIKey is OPWXZCSRTPHXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N2O3/c1-22-10(21)5-4-9(20)19-8-3-2-7(6-18-8)11(13,14)12(15,16)17/h2-3,6H,4-5H2,1H3,(H,18,19,20).
What are the key properties of methyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]amino]butanoate?
methyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]amino]butanoate has a molecular weight of 326.22 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]amino]butanoate is sourced from PubChem (CID 89445344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).