tert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate

C12H14Cl3NO3 — CID 138976927

IUPACtert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate
SMILESCc1cc(OC(=O)OC(C)(C)C)cc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C12H14Cl3NO3/c1-7-5-8(6-9(16-7)12(13,14)15)18-10(17)19-11(2,3)4/h5-6H,1-4H3
InChIKeyRLJDQIDUCLWQKL-UHFFFAOYSA-N
MW326.61 g/mol
LogP4.53
Rot. Bonds1

About tert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate

tert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate (PubChem CID 138976927) has the molecular formula C12H14Cl3NO3 and a molecular weight of 326.61 g/mol. Its IUPAC name is tert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate
PubChem CID138976927
Molecular FormulaC12H14Cl3NO3
Molecular Weight326.61 g/mol
Exact Mass325.00
IUPAC Nametert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate
SMILESCc1cc(OC(=O)OC(C)(C)C)cc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C12H14Cl3NO3/c1-7-5-8(6-9(16-7)12(13,14)15)18-10(17)19-11(2,3)4/h5-6H,1-4H3
InChIKeyRLJDQIDUCLWQKL-UHFFFAOYSA-N
XLogP4.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.61
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl 2-[(4,6-dimethylpyrimidin-2-yl)amino]acetate
CID 143675559
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
tert-butyl [6-(2-trimethylsilylethenyl)naphthalen-2-yl] carbonate
CID 68894803
[4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate
CID 101465913
[4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate
CID 130208235
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
[3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate
CID 101082336
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
(2-chloro-6-methyl-4-pyridinyl) acetate
CID 174361244

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate?
The IUPAC name of tert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate (CID 138976927) is tert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate.
What is the SMILES notation for tert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate?
The canonical SMILES for tert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate is Cc1cc(OC(=O)OC(C)(C)C)cc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of tert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate?
The InChIKey is RLJDQIDUCLWQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO3/c1-7-5-8(6-9(16-7)12(13,14)15)18-10(17)19-11(2,3)4/h5-6H,1-4H3.
What are the key properties of tert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate?
tert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate has a molecular weight of 326.61 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate is sourced from PubChem (CID 138976927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).