ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate

C13H19NO2 — CID 178133501

IUPACethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(C(C)(C)CC)c1
InChIInChI=1S/C13H19NO2/c1-5-13(3,4)11-7-10(8-14-9-11)12(15)16-6-2/h7-9H,5-6H2,1-4H3
InChIKeyWZLNZPACWKQHDH-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.95
Rot. Bonds4

About ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate

ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate (PubChem CID 178133501) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate
PubChem CID178133501
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(C(C)(C)CC)c1
InChIInChI=1S/C13H19NO2/c1-5-13(3,4)11-7-10(8-14-9-11)12(15)16-6-2/h7-9H,5-6H2,1-4H3
InChIKeyWZLNZPACWKQHDH-UHFFFAOYSA-N
XLogP2.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(tert-butylamino)pyridine-3-carboxylate
CID 82535159
ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride
CID 140963506
ethane;ethyl 5-ethylpyridine-3-carboxylate
CID 143600657
ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride
CID 70071930
ethyl 5-hydrazinylpyridine-3-carboxylate
CID 112757253
ethane;ethyl 5-cyanopyridine-3-carboxylate
CID 145385789
ethyl 6-[4-(2-methylbutan-2-yl)phenoxy]pyridine-3-carboxylate
CID 130434959
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
methyl 5-(2-hydroxypropan-2-yl)pyridine-3-carboxylate
CID 66684512
ethyl 3-amino-5-tert-butylbenzoate
CID 66733097
ethyl 5-(5-amino-2-pyridinyl)pyridine-3-carboxylate;hydrochloride
CID 139271487
3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid
CID 169460847

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate (CID 178133501) is ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate is CCOC(=O)c1cncc(C(C)(C)CC)c1.
What is the InChIKey of ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate?
The InChIKey is WZLNZPACWKQHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-13(3,4)11-7-10(8-14-9-11)12(15)16-6-2/h7-9H,5-6H2,1-4H3.
What are the key properties of ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate?
ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 178133501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).