tert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate

C11H16BrNO2 — CID 14171858

IUPACtert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate
SMILESCC1C=CN(C(=O)OC(C)(C)C)C=C1Br
InChIInChI=1S/C11H16BrNO2/c1-8-5-6-13(7-9(8)12)10(14)15-11(2,3)4/h5-8H,1-4H3
InChIKeyZDKLYZQQZUSTPX-UHFFFAOYSA-N
MW274.16 g/mol
LogP3.62
Rot. Bonds

About tert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate

tert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate (PubChem CID 14171858) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate
PubChem CID14171858
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Nametert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate
SMILESCC1C=CN(C(=O)OC(C)(C)C)C=C1Br
InChIInChI=1S/C11H16BrNO2/c1-8-5-6-13(7-9(8)12)10(14)15-11(2,3)4/h5-8H,1-4H3
InChIKeyZDKLYZQQZUSTPX-UHFFFAOYSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 5-bromo-1,2,3,4-tetrahydropyridine-1-carboxylate
CID 126970867
1-t-Butoxycarbonyl-1,4-dihydro-pyridine
CID 10511789
methyl 3-bromo-4-prop-2-enyl-4H-pyridine-1-carboxylate
CID 134985765
tert-butyl 4-bromo-3,4-dihydro-2H-pyridine-1-carboxylate
CID 89908551
tert-butyl N-[(Z)-but-1-enyl]-N-methylcarbamate
CID 142791223
Lithium tert-butyl 4-methyl-2,4-dihydropyridin-2-ide-1-carboxylate
CID 10798120
tert-butyl 4-methyl-4H-pyridine-1-carboxylate
CID 10798121
Lithium tert-butyl 4-methyl-3,4-dihydropyridin-3-ide-1-carboxylate
CID 23691489
tert-butyl 5-bromo-3,4-dihydropyridine-1(2H)-carboxylate-2,2,3,3,4,4,6-d7
CID 172406686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate (CID 14171858) is tert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate is CC1C=CN(C(=O)OC(C)(C)C)C=C1Br.
What is the InChIKey of tert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate?
The InChIKey is ZDKLYZQQZUSTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-8-5-6-13(7-9(8)12)10(14)15-11(2,3)4/h5-8H,1-4H3.
What are the key properties of tert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate?
tert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate has a molecular weight of 274.16 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-4-methyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 14171858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).