ethyl 5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate

C14H18N2O2 — CID 19374822

IUPACethyl 5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=CNC(C)=C(C#N)C1C1CCC1
InChIInChI=1S/C14H18N2O2/c1-3-18-14(17)12-8-16-9(2)11(7-15)13(12)10-5-4-6-10/h8,10,13,16H,3-6H2,1-2H3
InChIKeyYCNIJDOHYIRYPR-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.25
Rot. Bonds3

About ethyl 5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 19374822) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID19374822
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nameethyl 5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=CNC(C)=C(C#N)C1C1CCC1
InChIInChI=1S/C14H18N2O2/c1-3-18-14(17)12-8-16-9(2)11(7-15)13(12)10-5-4-6-10/h8,10,13,16H,3-6H2,1-2H3
InChIKeyYCNIJDOHYIRYPR-UHFFFAOYSA-N
XLogP2.25
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 19374822) is ethyl 5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=CNC(C)=C(C#N)C1C1CCC1.
What is the InChIKey of ethyl 5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is YCNIJDOHYIRYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-18-14(17)12-8-16-9(2)11(7-15)13(12)10-5-4-6-10/h8,10,13,16H,3-6H2,1-2H3.
What are the key properties of ethyl 5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 19374822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).