ethyl 2,2-difluoro-3-[[1-(5-formylpyrazin-2-yl)piperidin-4-yl]amino]propanoate

C15H20F2N4O3 — CID 153362142

IUPACethyl 2,2-difluoro-3-[[1-(5-formylpyrazin-2-yl)piperidin-4-yl]amino]propanoate
SMILESCCOC(=O)C(F)(F)CNC1CCN(c2cnc(C=O)cn2)CC1
InChIInChI=1S/C15H20F2N4O3/c1-2-24-14(23)15(16,17)10-20-11-3-5-21(6-4-11)13-8-18-12(9-22)7-19-13/h7-9,11,20H,2-6,10H2,1H3
InChIKeyOMPTZQATFNMCNA-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.05
Rot. Bonds7

About ethyl 2,2-difluoro-3-[[1-(5-formylpyrazin-2-yl)piperidin-4-yl]amino]propanoate

ethyl 2,2-difluoro-3-[[1-(5-formylpyrazin-2-yl)piperidin-4-yl]amino]propanoate (PubChem CID 153362142) has the molecular formula C15H20F2N4O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[[1-(5-formylpyrazin-2-yl)piperidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[[1-(5-formylpyrazin-2-yl)piperidin-4-yl]amino]propanoate
PubChem CID153362142
Molecular FormulaC15H20F2N4O3
Molecular Weight342.35 g/mol
Exact Mass342.15
IUPAC Nameethyl 2,2-difluoro-3-[[1-(5-formylpyrazin-2-yl)piperidin-4-yl]amino]propanoate
SMILESCCOC(=O)C(F)(F)CNC1CCN(c2cnc(C=O)cn2)CC1
InChIInChI=1S/C15H20F2N4O3/c1-2-24-14(23)15(16,17)10-20-11-3-5-21(6-4-11)13-8-18-12(9-22)7-19-13/h7-9,11,20H,2-6,10H2,1H3
InChIKeyOMPTZQATFNMCNA-UHFFFAOYSA-N
XLogP1.05
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[[1-(5-formylpyrazin-2-yl)piperidin-4-yl]amino]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[[1-(5-formylpyrazin-2-yl)piperidin-4-yl]amino]propanoate (CID 153362142) is ethyl 2,2-difluoro-3-[[1-(5-formylpyrazin-2-yl)piperidin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[[1-(5-formylpyrazin-2-yl)piperidin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[[1-(5-formylpyrazin-2-yl)piperidin-4-yl]amino]propanoate is CCOC(=O)C(F)(F)CNC1CCN(c2cnc(C=O)cn2)CC1.
What is the InChIKey of ethyl 2,2-difluoro-3-[[1-(5-formylpyrazin-2-yl)piperidin-4-yl]amino]propanoate?
The InChIKey is OMPTZQATFNMCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4O3/c1-2-24-14(23)15(16,17)10-20-11-3-5-21(6-4-11)13-8-18-12(9-22)7-19-13/h7-9,11,20H,2-6,10H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-[[1-(5-formylpyrazin-2-yl)piperidin-4-yl]amino]propanoate?
ethyl 2,2-difluoro-3-[[1-(5-formylpyrazin-2-yl)piperidin-4-yl]amino]propanoate has a molecular weight of 342.35 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[[1-(5-formylpyrazin-2-yl)piperidin-4-yl]amino]propanoate is sourced from PubChem (CID 153362142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).