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

C15H19ClN2O2 — CID 114460162

IUPAC6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid
SMILESCC(C)(C)C1=CCN(c2ccc(Cl)c(C(=O)O)n2)CC1
InChIInChI=1S/C15H19ClN2O2/c1-15(2,3)10-6-8-18(9-7-10)12-5-4-11(16)13(17-12)14(19)20/h4-6H,7-9H2,1-3H3,(H,19,20)
InChIKeyMAHWWXGCCLFNAA-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.62
Rot. Bonds2

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

6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid (PubChem CID 114460162) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid
PubChem CID114460162
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid
SMILESCC(C)(C)C1=CCN(c2ccc(Cl)c(C(=O)O)n2)CC1
InChIInChI=1S/C15H19ClN2O2/c1-15(2,3)10-6-8-18(9-7-10)12-5-4-11(16)13(17-12)14(19)20/h4-6H,7-9H2,1-3H3,(H,19,20)
InChIKeyMAHWWXGCCLFNAA-UHFFFAOYSA-N
XLogP3.62
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.62
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 6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid?
The IUPAC name of 6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid (CID 114460162) is 6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid?
The canonical SMILES for 6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid is CC(C)(C)C1=CCN(c2ccc(Cl)c(C(=O)O)n2)CC1.
What is the InChIKey of 6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid?
The InChIKey is MAHWWXGCCLFNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-15(2,3)10-6-8-18(9-7-10)12-5-4-11(16)13(17-12)14(19)20/h4-6H,7-9H2,1-3H3,(H,19,20).
What are the key properties of 6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid?
6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid has a molecular weight of 294.78 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 114460162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).