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

C14H18N2O2 — CID 22857131

IUPACethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=CNC(C)=C(C#N)[C@H]1C1CCC1
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/t13-/m1/s1
InChIKeyYCNIJDOHYIRYPR-CYBMUJFWSA-N
MW246.31 g/mol
LogP2.25
Rot. Bonds3

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

ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 22857131) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID22857131
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nameethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=CNC(C)=C(C#N)[C@H]1C1CCC1
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/t13-/m1/s1
InChIKeyYCNIJDOHYIRYPR-CYBMUJFWSA-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 (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 22857131) is ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=CNC(C)=C(C#N)[C@H]1C1CCC1.
What is the InChIKey of ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is YCNIJDOHYIRYPR-CYBMUJFWSA-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/t13-/m1/s1.
What are the key properties of ethyl (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
ethyl (4R)-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 (4R)-5-cyano-4-cyclobutyl-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 22857131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).