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

C16H22N2O2 — CID 114410167

IUPAC2-tert-butyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid
SMILESCC1=CCN(c2cc(C(=O)O)cc(C(C)(C)C)n2)CC1
InChIInChI=1S/C16H22N2O2/c1-11-5-7-18(8-6-11)14-10-12(15(19)20)9-13(17-14)16(2,3)4/h5,9-10H,6-8H2,1-4H3,(H,19,20)
InChIKeyBIGNZXMUQQCRCG-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.23
Rot. Bonds2

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

2-tert-butyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid (PubChem CID 114410167) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-tert-butyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid
PubChem CID114410167
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-tert-butyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid
SMILESCC1=CCN(c2cc(C(=O)O)cc(C(C)(C)C)n2)CC1
InChIInChI=1S/C16H22N2O2/c1-11-5-7-18(8-6-11)14-10-12(15(19)20)9-13(17-14)16(2,3)4/h5,9-10H,6-8H2,1-4H3,(H,19,20)
InChIKeyBIGNZXMUQQCRCG-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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid (CID 114410167) is 2-tert-butyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid is CC1=CCN(c2cc(C(=O)O)cc(C(C)(C)C)n2)CC1.
What is the InChIKey of 2-tert-butyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid?
The InChIKey is BIGNZXMUQQCRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-5-7-18(8-6-11)14-10-12(15(19)20)9-13(17-14)16(2,3)4/h5,9-10H,6-8H2,1-4H3,(H,19,20).
What are the key properties of 2-tert-butyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid?
2-tert-butyl-6-(4-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-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 114410167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).