ethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate

C14H21NO2 — CID 116533791

IUPACethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(CC)cnc1C(C)(C)C
InChIInChI=1S/C14H21NO2/c1-6-10-8-11(13(16)17-7-2)12(15-9-10)14(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeySMSKSCKLIMXFKQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.12
Rot. Bonds3

About ethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate

ethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate (PubChem CID 116533791) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate
PubChem CID116533791
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(CC)cnc1C(C)(C)C
InChIInChI=1S/C14H21NO2/c1-6-10-8-11(13(16)17-7-2)12(15-9-10)14(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeySMSKSCKLIMXFKQ-UHFFFAOYSA-N
XLogP3.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-5-ethylpyridine-3-carboxylate
CID 155887465
diethyl 5-propylpyridine-2,3-dicarboxylate
CID 14097634
ethyl 3,5-diethylpyridine-2-carboxylate
CID 67884033
diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate
CID 141448737
6-amino-5-ethoxycarbonylpyridine-3-carboxylic acid
CID 170903103
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645
ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate
CID 130098245
ethyl 2-ethyl-3,5-dimethylbenzoate
CID 152572312
5-ethyl-3-methyl-2-(3-methylpentan-3-yl)pyridine
CID 143194355
diethyl phthalazine-6,7-dicarboxylate
CID 13115748
ethane;ethyl 5-ethylpyridine-3-carboxylate
CID 143600657
ethyl 2-bromo-5-ethylbenzoate
CID 91882232

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate (CID 116533791) is ethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate is CCOC(=O)c1cc(CC)cnc1C(C)(C)C.
What is the InChIKey of ethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate?
The InChIKey is SMSKSCKLIMXFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-6-10-8-11(13(16)17-7-2)12(15-9-10)14(3,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of ethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate?
ethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate has a molecular weight of 235.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate is sourced from PubChem (CID 116533791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).