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

C15H19ClN2O2 — CID 107063092

IUPAC2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-carboxylic acid
SMILESCC(C)(C)C1=CCN(c2nccc(C(=O)O)c2Cl)CC1
InChIInChI=1S/C15H19ClN2O2/c1-15(2,3)10-5-8-18(9-6-10)13-12(16)11(14(19)20)4-7-17-13/h4-5,7H,6,8-9H2,1-3H3,(H,19,20)
InChIKeyUSMIBAIQJRDVCJ-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.62
Rot. Bonds2

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

2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-carboxylic acid (PubChem CID 107063092) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-carboxylic acid
PubChem CID107063092
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-carboxylic acid
SMILESCC(C)(C)C1=CCN(c2nccc(C(=O)O)c2Cl)CC1
InChIInChI=1S/C15H19ClN2O2/c1-15(2,3)10-5-8-18(9-6-10)13-12(16)11(14(19)20)4-7-17-13/h4-5,7H,6,8-9H2,1-3H3,(H,19,20)
InChIKeyUSMIBAIQJRDVCJ-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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Related Compounds

3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid
CID 107063089
2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid
CID 107062188
3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 107062567
6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid
CID 114460162
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid
CID 114460177
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid
CID 114460457
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chloropyridine-4-carboxylic acid
CID 107062809
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile
CID 107545360
N-[[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl]ethanamine
CID 114460738
1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone
CID 114460199
5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
CID 114490010
2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid
CID 107063650

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-carboxylic acid?
The IUPAC name of 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-carboxylic acid (CID 107063092) is 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-carboxylic acid is CC(C)(C)C1=CCN(c2nccc(C(=O)O)c2Cl)CC1.
What is the InChIKey of 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-carboxylic acid?
The InChIKey is USMIBAIQJRDVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-15(2,3)10-5-8-18(9-6-10)13-12(16)11(14(19)20)4-7-17-13/h4-5,7H,6,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-carboxylic acid?
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-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 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-carboxylic acid is sourced from PubChem (CID 107063092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).