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

C12H15ClFN3O3 — CID 130254068

IUPACmethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate
SMILESCOC(=O)COC1CCN(c2ncnc(Cl)c2F)CC1
InChIInChI=1S/C12H15ClFN3O3/c1-19-9(18)6-20-8-2-4-17(5-3-8)12-10(14)11(13)15-7-16-12/h7-8H,2-6H2,1H3
InChIKeyXPKDIIULSIBZMT-UHFFFAOYSA-N
MW303.72 g/mol
LogP1.43
Rot. Bonds4

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

methyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate (PubChem CID 130254068) has the molecular formula C12H15ClFN3O3 and a molecular weight of 303.72 g/mol. Its IUPAC name is methyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate
PubChem CID130254068
Molecular FormulaC12H15ClFN3O3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Namemethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate
SMILESCOC(=O)COC1CCN(c2ncnc(Cl)c2F)CC1
InChIInChI=1S/C12H15ClFN3O3/c1-19-9(18)6-20-8-2-4-17(5-3-8)12-10(14)11(13)15-7-16-12/h7-8H,2-6H2,1H3
InChIKeyXPKDIIULSIBZMT-UHFFFAOYSA-N
XLogP1.43
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate?
The IUPAC name of methyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate (CID 130254068) is methyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate is COC(=O)COC1CCN(c2ncnc(Cl)c2F)CC1.
What is the InChIKey of methyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate?
The InChIKey is XPKDIIULSIBZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O3/c1-19-9(18)6-20-8-2-4-17(5-3-8)12-10(14)11(13)15-7-16-12/h7-8H,2-6H2,1H3.
What are the key properties of methyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate?
methyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate has a molecular weight of 303.72 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate is sourced from PubChem (CID 130254068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).