methyl 5-bromo-6-[[(2R)-piperazin-2-yl]methoxy]pyridine-2-carboxylate

C12H16BrN3O3 — CID 175963253

IUPACmethyl 5-bromo-6-[[(2R)-piperazin-2-yl]methoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Br)c(OC[C@H]2CNCCN2)n1
InChIInChI=1S/C12H16BrN3O3/c1-18-12(17)10-3-2-9(13)11(16-10)19-7-8-6-14-4-5-15-8/h2-3,8,14-15H,4-7H2,1H3/t8-/m1/s1
InChIKeyKEBXALHMZLGNSQ-MRVPVSSYSA-N
MW330.18 g/mol
LogP0.57
Rot. Bonds4

About methyl 5-bromo-6-[[(2R)-piperazin-2-yl]methoxy]pyridine-2-carboxylate

methyl 5-bromo-6-[[(2R)-piperazin-2-yl]methoxy]pyridine-2-carboxylate (PubChem CID 175963253) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 5-bromo-6-[[(2R)-piperazin-2-yl]methoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-[[(2R)-piperazin-2-yl]methoxy]pyridine-2-carboxylate
PubChem CID175963253
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Namemethyl 5-bromo-6-[[(2R)-piperazin-2-yl]methoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Br)c(OC[C@H]2CNCCN2)n1
InChIInChI=1S/C12H16BrN3O3/c1-18-12(17)10-3-2-9(13)11(16-10)19-7-8-6-14-4-5-15-8/h2-3,8,14-15H,4-7H2,1H3/t8-/m1/s1
InChIKeyKEBXALHMZLGNSQ-MRVPVSSYSA-N
XLogP0.57
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-[[(2R)-piperazin-2-yl]methoxy]pyridine-2-carboxylate?
The IUPAC name of methyl 5-bromo-6-[[(2R)-piperazin-2-yl]methoxy]pyridine-2-carboxylate (CID 175963253) is methyl 5-bromo-6-[[(2R)-piperazin-2-yl]methoxy]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-[[(2R)-piperazin-2-yl]methoxy]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-bromo-6-[[(2R)-piperazin-2-yl]methoxy]pyridine-2-carboxylate is COC(=O)c1ccc(Br)c(OC[C@H]2CNCCN2)n1.
What is the InChIKey of methyl 5-bromo-6-[[(2R)-piperazin-2-yl]methoxy]pyridine-2-carboxylate?
The InChIKey is KEBXALHMZLGNSQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-18-12(17)10-3-2-9(13)11(16-10)19-7-8-6-14-4-5-15-8/h2-3,8,14-15H,4-7H2,1H3/t8-/m1/s1.
What are the key properties of methyl 5-bromo-6-[[(2R)-piperazin-2-yl]methoxy]pyridine-2-carboxylate?
methyl 5-bromo-6-[[(2R)-piperazin-2-yl]methoxy]pyridine-2-carboxylate has a molecular weight of 330.18 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-[[(2R)-piperazin-2-yl]methoxy]pyridine-2-carboxylate is sourced from PubChem (CID 175963253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).