ethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate

C13H17ClFN3O3 — CID 130254060

IUPACethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate
SMILESCCOC(=O)COC1CCN(c2ncnc(Cl)c2F)CC1
InChIInChI=1S/C13H17ClFN3O3/c1-2-20-10(19)7-21-9-3-5-18(6-4-9)13-11(15)12(14)16-8-17-13/h8-9H,2-7H2,1H3
InChIKeyILJRYBMUHCJHQI-UHFFFAOYSA-N
MW317.75 g/mol
LogP1.82
Rot. Bonds5

About ethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate

ethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate (PubChem CID 130254060) has the molecular formula C13H17ClFN3O3 and a molecular weight of 317.75 g/mol. Its IUPAC name is ethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate
PubChem CID130254060
Molecular FormulaC13H17ClFN3O3
Molecular Weight317.75 g/mol
Exact Mass317.09
IUPAC Nameethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate
SMILESCCOC(=O)COC1CCN(c2ncnc(Cl)c2F)CC1
InChIInChI=1S/C13H17ClFN3O3/c1-2-20-10(19)7-21-9-3-5-18(6-4-9)13-11(15)12(14)16-8-17-13/h8-9H,2-7H2,1H3
InChIKeyILJRYBMUHCJHQI-UHFFFAOYSA-N
XLogP1.82
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate (CID 130254060) is ethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate is CCOC(=O)COC1CCN(c2ncnc(Cl)c2F)CC1.
What is the InChIKey of ethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate?
The InChIKey is ILJRYBMUHCJHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O3/c1-2-20-10(19)7-21-9-3-5-18(6-4-9)13-11(15)12(14)16-8-17-13/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate?
ethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate has a molecular weight of 317.75 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate is sourced from PubChem (CID 130254060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).