tert-butyl 2,4-dimethyl-4H-pyridine-1-carboxylate

C12H19NO2 — CID 11020124

IUPACtert-butyl 2,4-dimethyl-4H-pyridine-1-carboxylate
SMILESCC1=CC(C)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO2/c1-9-6-7-13(10(2)8-9)11(14)15-12(3,4)5/h6-9H,1-5H3
InChIKeyIHGCRFZTSSVADI-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.29
Rot. Bonds

About tert-butyl 2,4-dimethyl-4H-pyridine-1-carboxylate

tert-butyl 2,4-dimethyl-4H-pyridine-1-carboxylate (PubChem CID 11020124) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl 2,4-dimethyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dimethyl-4H-pyridine-1-carboxylate
PubChem CID11020124
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametert-butyl 2,4-dimethyl-4H-pyridine-1-carboxylate
SMILESCC1=CC(C)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO2/c1-9-6-7-13(10(2)8-9)11(14)15-12(3,4)5/h6-9H,1-5H3
InChIKeyIHGCRFZTSSVADI-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-Boc-3-methyldihydropyrrole
CID 67150753
tert-butyl 3-(diethylcarbamoyloxy)-2,4-dimethyl-4H-pyridine-1-carboxylate
CID 14171870
tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate
CID 134934655
Tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate
CID 166448085
tert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10489287
ethyl 2-methyl-4H-pyridine-1-carboxylate
CID 13191056
Tert-butyl 5-methyl-2,3-dihydropyrrole-1-carboxylate
CID 59764140
tert-butyl 2,6-dimethyl-2H-pyridine-1-carboxylate
CID 67289279
ethyl 2,3,4-trimethyl-l (4H)-pyridinecarboxylate
CID 86742392
tert-butyl 2-methylidene-3H-pyrrole-1-carboxylate
CID 89242493
tert-butyl 3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91218845
Tert-butyl 2-ethylideneazetidine-1-carboxylate
CID 91445414

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dimethyl-4H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2,4-dimethyl-4H-pyridine-1-carboxylate (CID 11020124) is tert-butyl 2,4-dimethyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dimethyl-4H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2,4-dimethyl-4H-pyridine-1-carboxylate is CC1=CC(C)C=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,4-dimethyl-4H-pyridine-1-carboxylate?
The InChIKey is IHGCRFZTSSVADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-9-6-7-13(10(2)8-9)11(14)15-12(3,4)5/h6-9H,1-5H3.
What are the key properties of tert-butyl 2,4-dimethyl-4H-pyridine-1-carboxylate?
tert-butyl 2,4-dimethyl-4H-pyridine-1-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dimethyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 11020124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).