ethyl 2-[1-(5-formylpyrazin-2-yl)-3,3-dimethylpiperidin-4-yl]oxyacetate

C16H23N3O4 — CID 156631826

IUPACethyl 2-[1-(5-formylpyrazin-2-yl)-3,3-dimethylpiperidin-4-yl]oxyacetate
SMILESCCOC(=O)COC1CCN(c2cnc(C=O)cn2)CC1(C)C
InChIInChI=1S/C16H23N3O4/c1-4-22-15(21)10-23-13-5-6-19(11-16(13,2)3)14-8-17-12(9-20)7-18-14/h7-9,13H,4-6,10-11H2,1-3H3
InChIKeyZCDOZLAVRRHBFS-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.47
Rot. Bonds6

About ethyl 2-[1-(5-formylpyrazin-2-yl)-3,3-dimethylpiperidin-4-yl]oxyacetate

ethyl 2-[1-(5-formylpyrazin-2-yl)-3,3-dimethylpiperidin-4-yl]oxyacetate (PubChem CID 156631826) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 2-[1-(5-formylpyrazin-2-yl)-3,3-dimethylpiperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-(5-formylpyrazin-2-yl)-3,3-dimethylpiperidin-4-yl]oxyacetate
PubChem CID156631826
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nameethyl 2-[1-(5-formylpyrazin-2-yl)-3,3-dimethylpiperidin-4-yl]oxyacetate
SMILESCCOC(=O)COC1CCN(c2cnc(C=O)cn2)CC1(C)C
InChIInChI=1S/C16H23N3O4/c1-4-22-15(21)10-23-13-5-6-19(11-16(13,2)3)14-8-17-12(9-20)7-18-14/h7-9,13H,4-6,10-11H2,1-3H3
InChIKeyZCDOZLAVRRHBFS-UHFFFAOYSA-N
XLogP1.47
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.47
H-Bond Donors ≤ 50
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-[1-(5-formylpyrazin-2-yl)-3,3-dimethylpiperidin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-(5-formylpyrazin-2-yl)-3,3-dimethylpiperidin-4-yl]oxyacetate (CID 156631826) is ethyl 2-[1-(5-formylpyrazin-2-yl)-3,3-dimethylpiperidin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-(5-formylpyrazin-2-yl)-3,3-dimethylpiperidin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-(5-formylpyrazin-2-yl)-3,3-dimethylpiperidin-4-yl]oxyacetate is CCOC(=O)COC1CCN(c2cnc(C=O)cn2)CC1(C)C.
What is the InChIKey of ethyl 2-[1-(5-formylpyrazin-2-yl)-3,3-dimethylpiperidin-4-yl]oxyacetate?
The InChIKey is ZCDOZLAVRRHBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-4-22-15(21)10-23-13-5-6-19(11-16(13,2)3)14-8-17-12(9-20)7-18-14/h7-9,13H,4-6,10-11H2,1-3H3.
What are the key properties of ethyl 2-[1-(5-formylpyrazin-2-yl)-3,3-dimethylpiperidin-4-yl]oxyacetate?
ethyl 2-[1-(5-formylpyrazin-2-yl)-3,3-dimethylpiperidin-4-yl]oxyacetate has a molecular weight of 321.38 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(5-formylpyrazin-2-yl)-3,3-dimethylpiperidin-4-yl]oxyacetate is sourced from PubChem (CID 156631826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).