2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid

C16H22N2O2 — CID 106314516

IUPAC2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid
SMILESCC1=CCCN(c2cc(C(=O)O)cc(C(C)(C)C)n2)C1
InChIInChI=1S/C16H22N2O2/c1-11-6-5-7-18(10-11)14-9-12(15(19)20)8-13(17-14)16(2,3)4/h6,8-9H,5,7,10H2,1-4H3,(H,19,20)
InChIKeyKKVVVDBHJOLYTK-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.23
Rot. Bonds2

About 2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid

2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid (PubChem CID 106314516) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid
PubChem CID106314516
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid
SMILESCC1=CCCN(c2cc(C(=O)O)cc(C(C)(C)C)n2)C1
InChIInChI=1S/C16H22N2O2/c1-11-6-5-7-18(10-11)14-9-12(15(19)20)8-13(17-14)16(2,3)4/h6,8-9H,5,7,10H2,1-4H3,(H,19,20)
InChIKeyKKVVVDBHJOLYTK-UHFFFAOYSA-N
XLogP3.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-6-propan-2-ylpyridine-4-carboxylic acid
CID 106314484
2-tert-butyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid
CID 114410167
2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-6-propylpyridine-4-carboxylic acid
CID 114172366
3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106315228
2-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyridine-4-carboxylic acid
CID 114410077
2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid
CID 84690011
2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106315203
5-tert-butylbenzene-1,3-dicarboxylic acid
CID 159495338
2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 106316899
[2-methyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]methanol
CID 106316371
2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106314434
[2-tert-butyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methanol
CID 114412400

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid (CID 106314516) is 2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid is CC1=CCCN(c2cc(C(=O)O)cc(C(C)(C)C)n2)C1.
What is the InChIKey of 2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid?
The InChIKey is KKVVVDBHJOLYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-6-5-7-18(10-11)14-9-12(15(19)20)8-13(17-14)16(2,3)4/h6,8-9H,5,7,10H2,1-4H3,(H,19,20).
What are the key properties of 2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid?
2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 106314516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).