tert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate

C13H16N2O2 — CID 75406742

IUPACtert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(CC#N)nc1
InChIInChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)8-10-4-5-11(6-7-14)15-9-10/h4-5,9H,6,8H2,1-3H3
InChIKeyGMWGUUZLCVKWIC-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.03
Rot. Bonds3

About tert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate

tert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate (PubChem CID 75406742) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is tert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate
PubChem CID75406742
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nametert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(CC#N)nc1
InChIInChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)8-10-4-5-11(6-7-14)15-9-10/h4-5,9H,6,8H2,1-3H3
InChIKeyGMWGUUZLCVKWIC-UHFFFAOYSA-N
XLogP2.03
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate (CID 75406742) is tert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate is CC(C)(C)OC(=O)Cc1ccc(CC#N)nc1.
What is the InChIKey of tert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate?
The InChIKey is GMWGUUZLCVKWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)8-10-4-5-11(6-7-14)15-9-10/h4-5,9H,6,8H2,1-3H3.
What are the key properties of tert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate?
tert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate has a molecular weight of 232.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(cyanomethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 75406742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).