methyl 6-fluoro-5-piperazin-1-ylpyridine-2-carboxylate

C11H14FN3O2 — CID 162524533

IUPACmethyl 6-fluoro-5-piperazin-1-ylpyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCNCC2)c(F)n1
InChIInChI=1S/C11H14FN3O2/c1-17-11(16)8-2-3-9(10(12)14-8)15-6-4-13-5-7-15/h2-3,13H,4-7H2,1H3
InChIKeyMNPSVOBWRIYIKD-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.42
Rot. Bonds2

About methyl 6-fluoro-5-piperazin-1-ylpyridine-2-carboxylate

methyl 6-fluoro-5-piperazin-1-ylpyridine-2-carboxylate (PubChem CID 162524533) has the molecular formula C11H14FN3O2 and a molecular weight of 239.25 g/mol. Its IUPAC name is methyl 6-fluoro-5-piperazin-1-ylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-5-piperazin-1-ylpyridine-2-carboxylate
PubChem CID162524533
Molecular FormulaC11H14FN3O2
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Namemethyl 6-fluoro-5-piperazin-1-ylpyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCNCC2)c(F)n1
InChIInChI=1S/C11H14FN3O2/c1-17-11(16)8-2-3-9(10(12)14-8)15-6-4-13-5-7-15/h2-3,13H,4-7H2,1H3
InChIKeyMNPSVOBWRIYIKD-UHFFFAOYSA-N
XLogP0.42
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-5-piperazin-1-ylpyridine-2-carboxylate?
The IUPAC name of methyl 6-fluoro-5-piperazin-1-ylpyridine-2-carboxylate (CID 162524533) is methyl 6-fluoro-5-piperazin-1-ylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-fluoro-5-piperazin-1-ylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-fluoro-5-piperazin-1-ylpyridine-2-carboxylate is COC(=O)c1ccc(N2CCNCC2)c(F)n1.
What is the InChIKey of methyl 6-fluoro-5-piperazin-1-ylpyridine-2-carboxylate?
The InChIKey is MNPSVOBWRIYIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2/c1-17-11(16)8-2-3-9(10(12)14-8)15-6-4-13-5-7-15/h2-3,13H,4-7H2,1H3.
What are the key properties of methyl 6-fluoro-5-piperazin-1-ylpyridine-2-carboxylate?
methyl 6-fluoro-5-piperazin-1-ylpyridine-2-carboxylate has a molecular weight of 239.25 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-5-piperazin-1-ylpyridine-2-carboxylate is sourced from PubChem (CID 162524533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).