methyl 5-bromo-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate

C17H23BrN2O4 — CID 59427631

IUPACmethyl 5-bromo-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1
InChIInChI=1S/C17H23BrN2O4/c1-17(2,3)24-16(22)20-7-5-11(6-8-20)14-13(18)9-12(10-19-14)15(21)23-4/h9-11H,5-8H2,1-4H3
InChIKeyMQFGLLRYHMNRND-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.75
Rot. Bonds2

About methyl 5-bromo-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate

methyl 5-bromo-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate (PubChem CID 59427631) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is methyl 5-bromo-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate
PubChem CID59427631
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Namemethyl 5-bromo-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1
InChIInChI=1S/C17H23BrN2O4/c1-17(2,3)24-16(22)20-7-5-11(6-8-20)14-13(18)9-12(10-19-14)15(21)23-4/h9-11H,5-8H2,1-4H3
InChIKeyMQFGLLRYHMNRND-UHFFFAOYSA-N
XLogP3.75
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate (CID 59427631) is methyl 5-bromo-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate is COC(=O)c1cnc(C2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1.
What is the InChIKey of methyl 5-bromo-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate?
The InChIKey is MQFGLLRYHMNRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-17(2,3)24-16(22)20-7-5-11(6-8-20)14-13(18)9-12(10-19-14)15(21)23-4/h9-11H,5-8H2,1-4H3.
What are the key properties of methyl 5-bromo-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate?
methyl 5-bromo-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate has a molecular weight of 399.29 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59427631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).