tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate

C13H15ClN2O2 — CID 68907838

IUPACtert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(Cl)cc(C#N)n1
InChIInChI=1S/C13H15ClN2O2/c1-13(2,3)18-12(17)5-4-10-6-9(14)7-11(8-15)16-10/h6-7H,4-5H2,1-3H3
InChIKeyMAKUBHRIAYSXBZ-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.88
Rot. Bonds3

About tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate

tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate (PubChem CID 68907838) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate
PubChem CID68907838
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Nametert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(Cl)cc(C#N)n1
InChIInChI=1S/C13H15ClN2O2/c1-13(2,3)18-12(17)5-4-10-6-9(14)7-11(8-15)16-10/h6-7H,4-5H2,1-3H3
InChIKeyMAKUBHRIAYSXBZ-UHFFFAOYSA-N
XLogP2.88
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate?
The IUPAC name of tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate (CID 68907838) is tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate.
What is the SMILES notation for tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate?
The canonical SMILES for tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate is CC(C)(C)OC(=O)CCc1cc(Cl)cc(C#N)n1.
What is the InChIKey of tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate?
The InChIKey is MAKUBHRIAYSXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-13(2,3)18-12(17)5-4-10-6-9(14)7-11(8-15)16-10/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate?
tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate has a molecular weight of 266.73 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate is sourced from PubChem (CID 68907838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).