2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid

C14H20N2O2 — CID 113480077

IUPAC2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid
SMILESC=CC(C)Nc1cc(C(=O)O)cc(C(C)(C)C)n1
InChIInChI=1S/C14H20N2O2/c1-6-9(2)15-12-8-10(13(17)18)7-11(16-12)14(3,4)5/h6-9H,1H2,2-5H3,(H,15,16)(H,17,18)
InChIKeyNZEFMZLKIDBOKH-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.06
Rot. Bonds4

About 2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid

2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid (PubChem CID 113480077) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid
PubChem CID113480077
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid
SMILESC=CC(C)Nc1cc(C(=O)O)cc(C(C)(C)C)n1
InChIInChI=1S/C14H20N2O2/c1-6-9(2)15-12-8-10(13(17)18)7-11(16-12)14(3,4)5/h6-9H,1H2,2-5H3,(H,15,16)(H,17,18)
InChIKeyNZEFMZLKIDBOKH-UHFFFAOYSA-N
XLogP3.06
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
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-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid?
The IUPAC name of 2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid (CID 113480077) is 2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid?
The canonical SMILES for 2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid is C=CC(C)Nc1cc(C(=O)O)cc(C(C)(C)C)n1.
What is the InChIKey of 2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid?
The InChIKey is NZEFMZLKIDBOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-6-9(2)15-12-8-10(13(17)18)7-11(16-12)14(3,4)5/h6-9H,1H2,2-5H3,(H,15,16)(H,17,18).
What are the key properties of 2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid?
2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid has a molecular weight of 248.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid is sourced from PubChem (CID 113480077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).