tert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate

C25H34N2O2 — CID 141115060

IUPACtert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate
SMILESCCC1=C(C(=O)OC(C)(C)C)C(c2ccc(C)cc2)C=C(CC(C)(C)C)N1C#N
InChIInChI=1S/C25H34N2O2/c1-9-21-22(23(28)29-25(6,7)8)20(18-12-10-17(2)11-13-18)14-19(27(21)16-26)15-24(3,4)5/h10-14,20H,9,15H2,1-8H3
InChIKeyMAAFLCMHJVSOHG-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.20
Rot. Bonds4

About tert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate

tert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate (PubChem CID 141115060) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is tert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate
PubChem CID141115060
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Nametert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate
SMILESCCC1=C(C(=O)OC(C)(C)C)C(c2ccc(C)cc2)C=C(CC(C)(C)C)N1C#N
InChIInChI=1S/C25H34N2O2/c1-9-21-22(23(28)29-25(6,7)8)20(18-12-10-17(2)11-13-18)14-19(27(21)16-26)15-24(3,4)5/h10-14,20H,9,15H2,1-8H3
InChIKeyMAAFLCMHJVSOHG-UHFFFAOYSA-N
XLogP6.20
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 51050745
tert-butyl 4-(4-chlorophenyl)-5-cyano-6-(2,2-dimethylpropyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 69442733
tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
CID 51050834
tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylate
CID 51050836
tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2140565
tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3154859
3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate
CID 101455035
tert-butyl 5-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 102413795
tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
CID 170045700
tert-butyl N-[2-[(2,5-dimethylphenyl)methylamino]cyclopropyl]carbamate
CID 107237951
tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 175981919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate?
The IUPAC name of tert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate (CID 141115060) is tert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate is CCC1=C(C(=O)OC(C)(C)C)C(c2ccc(C)cc2)C=C(CC(C)(C)C)N1C#N.
What is the InChIKey of tert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate?
The InChIKey is MAAFLCMHJVSOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-9-21-22(23(28)29-25(6,7)8)20(18-12-10-17(2)11-13-18)14-19(27(21)16-26)15-24(3,4)5/h10-14,20H,9,15H2,1-8H3.
What are the key properties of tert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate?
tert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate has a molecular weight of 394.56 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyano-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 141115060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).