ethyl 6-tert-butyl-2-methylpyridine-3-carboxylate

C13H19NO2 — CID 53404716

IUPACethyl 6-tert-butyl-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(C)(C)C)nc1C
InChIInChI=1S/C13H19NO2/c1-6-16-12(15)10-7-8-11(13(3,4)5)14-9(10)2/h7-8H,6H2,1-5H3
InChIKeyUNKVJWPPVCFGDS-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.86
Rot. Bonds2

About ethyl 6-tert-butyl-2-methylpyridine-3-carboxylate

ethyl 6-tert-butyl-2-methylpyridine-3-carboxylate (PubChem CID 53404716) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-2-methylpyridine-3-carboxylate
PubChem CID53404716
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl 6-tert-butyl-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(C)(C)C)nc1C
InChIInChI=1S/C13H19NO2/c1-6-16-12(15)10-7-8-11(13(3,4)5)14-9(10)2/h7-8H,6H2,1-5H3
InChIKeyUNKVJWPPVCFGDS-UHFFFAOYSA-N
XLogP2.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-2-methylpyridine-3-carboxylate (CID 53404716) is ethyl 6-tert-butyl-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(C(C)(C)C)nc1C.
What is the InChIKey of ethyl 6-tert-butyl-2-methylpyridine-3-carboxylate?
The InChIKey is UNKVJWPPVCFGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-6-16-12(15)10-7-8-11(13(3,4)5)14-9(10)2/h7-8H,6H2,1-5H3.
What are the key properties of ethyl 6-tert-butyl-2-methylpyridine-3-carboxylate?
ethyl 6-tert-butyl-2-methylpyridine-3-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 53404716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).