tert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate

C13H21NO2 — CID 167486060

IUPACtert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate
SMILESCCC1=CC(CC(=O)OC(C)(C)C)CN=C1
InChIInChI=1S/C13H21NO2/c1-5-10-6-11(9-14-8-10)7-12(15)16-13(2,3)4/h6,8,11H,5,7,9H2,1-4H3
InChIKeyPQYVKRJWUNEUMI-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate

tert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate (PubChem CID 167486060) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate
PubChem CID167486060
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate
SMILESCCC1=CC(CC(=O)OC(C)(C)C)CN=C1
InChIInChI=1S/C13H21NO2/c1-5-10-6-11(9-14-8-10)7-12(15)16-13(2,3)4/h6,8,11H,5,7,9H2,1-4H3
InChIKeyPQYVKRJWUNEUMI-UHFFFAOYSA-N
XLogP2.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 2-(4-hydroxycyclohexyl)acetate
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tert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate
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tert-butyl propanoate;hydrobromide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate?
The IUPAC name of tert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate (CID 167486060) is tert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate is CCC1=CC(CC(=O)OC(C)(C)C)CN=C1.
What is the InChIKey of tert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate?
The InChIKey is PQYVKRJWUNEUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-10-6-11(9-14-8-10)7-12(15)16-13(2,3)4/h6,8,11H,5,7,9H2,1-4H3.
What are the key properties of tert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate?
tert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate has a molecular weight of 223.32 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-ethyl-2,3-dihydropyridin-3-yl)acetate is sourced from PubChem (CID 167486060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).