methyl 4-tert-butyl-2-methylpyridine-3-carboxylate

C12H17NO2 — CID 118506573

IUPACmethyl 4-tert-butyl-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C(C)(C)C)ccnc1C
InChIInChI=1S/C12H17NO2/c1-8-10(11(14)15-5)9(6-7-13-8)12(2,3)4/h6-7H,1-5H3
InChIKeyQZEWCKLOBOLWHS-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.47
Rot. Bonds1

About methyl 4-tert-butyl-2-methylpyridine-3-carboxylate

methyl 4-tert-butyl-2-methylpyridine-3-carboxylate (PubChem CID 118506573) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 4-tert-butyl-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-2-methylpyridine-3-carboxylate
PubChem CID118506573
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 4-tert-butyl-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C(C)(C)C)ccnc1C
InChIInChI=1S/C12H17NO2/c1-8-10(11(14)15-5)9(6-7-13-8)12(2,3)4/h6-7H,1-5H3
InChIKeyQZEWCKLOBOLWHS-UHFFFAOYSA-N
XLogP2.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,4-dimethylpyridine-3-carboxylate;hydrochloride
CID 167762348
methyl 2-tert-butyl-4-methylpyridine-3-carboxylate
CID 118501840
methyl 4-tert-butylpyrimidine-2-carboxylate
CID 116901231
methyl 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 118704454
methyl 2,4,6-tritert-butylbenzoate
CID 5059268
dimethyl 3,6-dimethylpyridazine-4,5-dicarboxylate
CID 10878792
2-bromo-4-tert-butylpyridine-3-carboxylic acid
CID 129451564
methyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate
CID 86710363
methyl 2-methylpyridine-3-carboxylate
CID 7015327
2-methyl-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride
CID 165153565
1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate
CID 142909262
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 4-tert-butyl-2-methylpyridine-3-carboxylate (CID 118506573) is methyl 4-tert-butyl-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 4-tert-butyl-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 4-tert-butyl-2-methylpyridine-3-carboxylate is COC(=O)c1c(C(C)(C)C)ccnc1C.
What is the InChIKey of methyl 4-tert-butyl-2-methylpyridine-3-carboxylate?
The InChIKey is QZEWCKLOBOLWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-10(11(14)15-5)9(6-7-13-8)12(2,3)4/h6-7H,1-5H3.
What are the key properties of methyl 4-tert-butyl-2-methylpyridine-3-carboxylate?
methyl 4-tert-butyl-2-methylpyridine-3-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 118506573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).