tert-butyl 4-bromo-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C11H18BrNO2 — CID 90421323

IUPACtert-butyl 4-bromo-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC=C1Br
InChIInChI=1S/C11H18BrNO2/c1-8-7-13(6-5-9(8)12)10(14)15-11(2,3)4/h5,8H,6-7H2,1-4H3
InChIKeyKUMKNIOTZLICLP-UHFFFAOYSA-N
MW276.17 g/mol
LogP3.15
Rot. Bonds

About tert-butyl 4-bromo-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-bromo-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90421323) has the molecular formula C11H18BrNO2 and a molecular weight of 276.17 g/mol. Its IUPAC name is tert-butyl 4-bromo-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90421323
Molecular FormulaC11H18BrNO2
Molecular Weight276.17 g/mol
Exact Mass275.05
IUPAC Nametert-butyl 4-bromo-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC=C1Br
InChIInChI=1S/C11H18BrNO2/c1-8-7-13(6-5-9(8)12)10(14)15-11(2,3)4/h5,8H,6-7H2,1-4H3
InChIKeyKUMKNIOTZLICLP-UHFFFAOYSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90421323) is tert-butyl 4-bromo-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC=C1Br.
What is the InChIKey of tert-butyl 4-bromo-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KUMKNIOTZLICLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO2/c1-8-7-13(6-5-9(8)12)10(14)15-11(2,3)4/h5,8H,6-7H2,1-4H3.
What are the key properties of tert-butyl 4-bromo-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-bromo-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 276.17 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90421323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).