tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate

C14H18N2O2 — CID 68849508

IUPACtert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate
SMILESCc1nc(CCC(=O)OC(C)(C)C)ccc1C#N
InChIInChI=1S/C14H18N2O2/c1-10-11(9-15)5-6-12(16-10)7-8-13(17)18-14(2,3)4/h5-6H,7-8H2,1-4H3
InChIKeyBMPUJMMIASWPAM-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.54
Rot. Bonds3

About tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate

tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate (PubChem CID 68849508) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate
PubChem CID68849508
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nametert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate
SMILESCc1nc(CCC(=O)OC(C)(C)C)ccc1C#N
InChIInChI=1S/C14H18N2O2/c1-10-11(9-15)5-6-12(16-10)7-8-13(17)18-14(2,3)4/h5-6H,7-8H2,1-4H3
InChIKeyBMPUJMMIASWPAM-UHFFFAOYSA-N
XLogP2.54
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate
CID 86623615
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-(4-chloro-6-cyano-2-pyridinyl)propanoate
CID 68907838
tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate
CID 22939540
6-(aminomethyl)-2-methylpyridine-3-carbonitrile
CID 82502522
tert-butyl 3-(5-bromo-2-pyridinyl)propanoate
CID 134284473
ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate
CID 58077318
tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-2-carbonyl)amino]propanoate
CID 171804919
tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate
CID 175204212
2-methyl-6-(2-methylpropyl)pyridine-3-carbonitrile
CID 176958466
tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 728682
tert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate
CID 170699897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate?
The IUPAC name of tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate (CID 68849508) is tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate.
What is the SMILES notation for tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate?
The canonical SMILES for tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate is Cc1nc(CCC(=O)OC(C)(C)C)ccc1C#N.
What is the InChIKey of tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate?
The InChIKey is BMPUJMMIASWPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-11(9-15)5-6-12(16-10)7-8-13(17)18-14(2,3)4/h5-6H,7-8H2,1-4H3.
What are the key properties of tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate?
tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate has a molecular weight of 246.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate is sourced from PubChem (CID 68849508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).