tert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate

C14H17ClN2O3 — CID 154666939

IUPACtert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate
SMILESCc1nc(OCC(=O)OC(C)(C)C)c(C#N)c(C)c1Cl
InChIInChI=1S/C14H17ClN2O3/c1-8-10(6-16)13(17-9(2)12(8)15)19-7-11(18)20-14(3,4)5/h7H2,1-5H3
InChIKeyKAEPFNINIPDAHB-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate

tert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate (PubChem CID 154666939) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is tert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate
PubChem CID154666939
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Nametert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate
SMILESCc1nc(OCC(=O)OC(C)(C)C)c(C#N)c(C)c1Cl
InChIInChI=1S/C14H17ClN2O3/c1-8-10(6-16)13(17-9(2)12(8)15)19-7-11(18)20-14(3,4)5/h7H2,1-5H3
InChIKeyKAEPFNINIPDAHB-UHFFFAOYSA-N
XLogP2.94
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate?
The IUPAC name of tert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate (CID 154666939) is tert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate.
What is the SMILES notation for tert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate?
The canonical SMILES for tert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate is Cc1nc(OCC(=O)OC(C)(C)C)c(C#N)c(C)c1Cl.
What is the InChIKey of tert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate?
The InChIKey is KAEPFNINIPDAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-8-10(6-16)13(17-9(2)12(8)15)19-7-11(18)20-14(3,4)5/h7H2,1-5H3.
What are the key properties of tert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate?
tert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate has a molecular weight of 296.75 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetate is sourced from PubChem (CID 154666939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).