tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate

C14H15N3O2 — CID 22939540

IUPACtert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(C#N)nc(C#N)c1
InChIInChI=1S/C14H15N3O2/c1-14(2,3)19-13(18)5-4-10-6-11(8-15)17-12(7-10)9-16/h6-7H,4-5H2,1-3H3
InChIKeyDGBGRWJLXCMEAU-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.10
Rot. Bonds3

About tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate

tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate (PubChem CID 22939540) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate
PubChem CID22939540
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Nametert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(C#N)nc(C#N)c1
InChIInChI=1S/C14H15N3O2/c1-14(2,3)19-13(18)5-4-10-6-11(8-15)17-12(7-10)9-16/h6-7H,4-5H2,1-3H3
InChIKeyDGBGRWJLXCMEAU-UHFFFAOYSA-N
XLogP2.10
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate
CID 68907838
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 164898756
tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate
CID 68849508
tert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate
CID 162065746
tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate
CID 116688148
tert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate
CID 100710080
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate
CID 160818081
tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate
CID 143070569
2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride
CID 157450482
tert-butyl 3-(3-amino-4-methylphenyl)propanoate
CID 146019725

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate?
The IUPAC name of tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate (CID 22939540) is tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate.
What is the SMILES notation for tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate?
The canonical SMILES for tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate is CC(C)(C)OC(=O)CCc1cc(C#N)nc(C#N)c1.
What is the InChIKey of tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate?
The InChIKey is DGBGRWJLXCMEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-14(2,3)19-13(18)5-4-10-6-11(8-15)17-12(7-10)9-16/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate?
tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate has a molecular weight of 257.29 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate is sourced from PubChem (CID 22939540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).